seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
RSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA
|
O=c1nc[nH]c2c1ncn2CCOCCP(=O)(O)O
| 3.6
| 5.443697
|
O=c1nc[nH]c2c1ncn2CCOCCP(=O)(O)O
| -0.681049
|
PQITLWQRPIVTVKIEGQLKEALLDTGADDTVFEELTLSGRWKPRLIGGIGGFVRVRQYDQVPIEICGHKVIDTVLVGPTPTNVIGRNVMTQLGCTLNF
|
CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1C=CO2)O)C
| 0.00017
| 9.769551
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC=C[C@H]21)S(=O)(=O)c1ccc(N)cc1
| 2.092165
|
DIVMTQAAFSNPVTLGTSASISCRSSKSLLHSDGITYLYWYLQKPGQSPHLLIYHLSNLASGVPDRFSSSGSGTDFTLRISRVEAEDVGIYYCAHNVELPRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C=O)CC(=O)N)CC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCC(=O)O)CC(=O)O
| 2.9
| 5.537602
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C=O)CCC(N)=O
| -0.620849
|
DIVMTQAAFSNPVTLGTSASISCRSSKSLLHSDGITYLYWYLQKPGQSPHLLIYHLSNLASGVPDRFSSSGSGTDFTLRISRVEAEDVGIYYCAHNVELPRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCC(=O)N)CC(=O)N)CC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCC(=O)O)CC(=O)O
| 2.9
| 5.537602
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
| -0.620849
|
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFSRMTTTSSVEGKQNLVIMGKKTWFSIPEKSRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
|
CCc1sc2c(c1Sc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)c(=O)nc([nH]2)N
| 0.019
| 7.721246
|
CCc1sc2[nH]c(N)nc(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| 0.77904
|
QSALTQPASVSGSPGQSITISCTGTSTDVNGYNYVSWYQQYAGKAPKLIIFDVSKRPSGVSNRFSGSKSGDTASLTISGLQAEDEADYHCSSYTSSTPYVLFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPT
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C=O)C)Cc1ccc(cc1)O)Cc1ccccc1)C)CCCN=C(N)N)[C@H](CC)C)Cc1[nH]cnc1)[C@H](CC)C)CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
| 1.3
| 5.886056
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)[C@@H](C)O
| -0.397462
|
MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
|
OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br
| 0.03
| 7.522879
|
O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
| 0.65187
|
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
|
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)Sc1c(C)sc2c1c(=O)nc([nH]2)N
| 0.02
| 7.69897
|
Cc1sc2[nH]c(N)nc(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| 0.764759
|
RPTFYRQELNKTIWEVPERYQNLSPVSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
COc1c(NC(=O)Nc2ccc(c3c2cccc3)c2ccc(nc2)CN2CCOCC2)cc(cc1NS(=O)(=O)C)C(C)(C)C
| 0.0018
| 8.744727
|
COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
| 1.435172
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)O)C
| 0.000016
| 10.79588
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
| 2.750123
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(=O)C)Cc1ccccc1)O)C
| 0.000006
| 11.221848
|
CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
| 3.023202
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1cccc(c1)C(F)(F)F)O)CC(C)C
| 0.000006
| 11.221848
|
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)O2)cc1
| 3.023202
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEP
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)CCC(=O)N)[C@H](O)C)[C@H](CC)C)CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CC(C)C
| 0.0545
| 7.263604
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O
| 0.485655
|
HKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFY
|
OC[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)C)CCC(=O)O)CC(=O)O
| 4.7
| 5.327902
|
CC(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)CC(=O)O
| -0.755283
|
HKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
|
OC[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)C)CCC(=O)O)CC(=O)O
| 4.7
| 5.327902
|
CC(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)CC(=O)O
| -0.755283
|
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
|
O=c1[nH]c2cc(ccc2n2c1ccc2)CN1CCCC1
| 0.005
| 8.30103
|
O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
| 1.150727
|
SELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF
|
CCCCC#Cc1ccc(o1)C(=O)/N=N/C(=S)NC
| 80
| 4.09691
|
CCCCC#Cc1ccc(C(=O)/N=N/C(=S)NC)o1
| -1.544446
|
SELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF
|
CN1CCN(CC1)c1ccccc1/C=N\NC(=S)N
| 2,000
| 2.69897
|
CN1CCN(c2ccccc2/C=N\NC(N)=S)CC1
| -2.440636
|
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGYISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCSYFDSDDYAMEYWGQGTSVTVSSGGGGSQIVLTQSPAIMSASPGEKVTLTCSASSSVSSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSMEAEDAASYFCHQWSSFPFTFGSGTKLEIKRA
|
CN[C@H](Cc1ccccc1)C
| 0.01
| 8
|
CN[C@@H](C)Cc1ccccc1
| 0.957743
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Nc1nc2c([nH]1)cccc2
| 288
| 3.540607
|
Nc1nc2ccccc2[nH]1
| -1.90108
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Clc1ccc(cc1Cl)Cn1c(N)nc2c1cccc2
| 0.4
| 6.39794
|
Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
| -0.069304
|
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
|
NC(=O)c1cccc2c1[nH]c(n2)[C@]1(C)CCCN1
| 0.005
| 8.30103
|
C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
| 1.150727
|
AHHHHHHMENLYFQSSFLPEGGCYELLTVIGKGFEDLMTVNLARYKPTGEYVTVRRINLEACSNEMVTFLQGELHVSKLFNHPNIVPYRATFIADNELWVVTSFMAYGSAKDLICTHFMDGMNELAIAYILQGVLKALDYIHHMGYVHRSVKASHILISVDGKVYLSGLRSNLSMISHGQRQRVVHDFPKYSVKVLPWLSPEVLQQNLQGYDAKSDIYSVGITACELANGHVPFKDMPATQMLLEKFSPHFHHFVEQCLQRNPDARPSASTLLNHSFFKQIASEALPELLRPVTPITEVDDWEF
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.02
| 7.69897
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.764759
|
SMSYTWTGALITPCAAEESKLPLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
|
O=C1CC(C)(C)CC2=Nc3c(N([C@H]([C@@H]12)c1ccc(cc1Cl)OCc1ccccc1)C(=O)C)cccc3O
| 0.093
| 7.031517
|
CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(OCc2ccccc2)cc1Cl
| 0.336869
|
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
|
Cc1cccc(n1)C(=O)N1c2cccc(c2N=C2[C@H]([C@@H]1c1ccc(cc1F)OCc1ccccc1)S(=O)(=O)CC(C2)(C)C)O
| 0.00079
| 9.102373
|
Cc1cccc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CS(=O)(=O)[C@H]3[C@@H]2c2ccc(OCc3ccccc3)cc2F)n1
| 1.664451
|
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWE
|
O=C1NCCC2=C1CC(=N2)c1ccnc(c1)c1cnc2c(c1)cccc2
| 0.049
| 7.309804
|
O=C1NCCC2=C1CC(c1ccnc(-c3cnc4ccccc4c3)c1)=N2
| 0.515273
|
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWE
|
O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
| 0.049
| 7.309804
|
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
| 0.515273
|
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
|
Clc1ccc(c(c1)Cl)[C@H]1[C@H]2C(=O)CC(CC2=Nc2c(N1C(=O)C)cccc2O)(C)C
| 0.081
| 7.091515
|
CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl
| 0.375332
|
RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP
|
OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
| 9,500
| 2.022276
|
O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| -2.874449
|
KAPSYHVVRGDIATATEGVIINAANSKGQPGGGVCGALYKKFPESFDLQPIEVGKARLVKGAAKHIIHAVGPNFNKVSEVEGDKQLAEAYESIAKIVNDNNYKSVAIPLLSTGIFSGNKDRLTQSLNHLLTALDTTDADVAIYCRDKKWEMTLKEAVARR
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 3.9
| 5.408936
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -0.703334
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
CC[C@@H]1C(=NN(C1=O)c1n[nH]nn1)C
| 3,000
| 2.522879
|
CC[C@H]1C(=O)N(c2nn[nH]n2)N=C1C
| -2.553524
|
LNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1[N@@]1CCC[C@H](C1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 18.6
| 4.730487
|
NC(=O)[C@@H]1CCCN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.138273
|
LNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
|
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
| 0.00292
| 8.534617
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
| 1.300475
|
NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 18.6
| 4.730487
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.138273
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNLAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)C1=NC(=NC1)c1ccccc1
| 1,000
| 3
|
O=C(O)C1=NC(c2ccccc2)=NC1
| -2.247652
|
MGPLWLDVAGYELSAEDRAILAHPTVGGVILFGRNYHDNQQLLALNKAIRQAAARPILIGVDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDMGFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADHLETPYDERETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVFSDDLSMVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKKQQFSYSELKRLERWQQASANMQRLIEQFS
|
CCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1=N)C=O
| 0.33
| 6.481486
|
CCCCC(=O)N[C@H]1C(=N)O[C@H](C=O)[C@@H](O)[C@@H]1O
| -0.015744
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWVAVVVPSGQEQRYTCHVQHEGLPKPLTLRW
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)C)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CC(C)C
| 27.700001
| 4.55752
|
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
| -1.249158
|
PMILGYWNVRGLTHPIRLLLEYTDSSYEEKRYAMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGSRKITQSNAIMRYLARKHHLCGETEEERIRADIVENQVMDNRMQLIMLCYNPDFEKQKPEFLKTIPEKMKLYSEFLGKRPWFAGDKVTYVDFLAYDILDQYHIFEPKCLDAFPNLKDFLARFEGLKKISAYMKSSRYLSTPIFSKLAQWSNK
|
O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)c2ccccc2-c2c1cccc2)CC[C@@H](C(=O)O)N
| 0.19
| 6.721246
|
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)O
| 0.137961
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1
| 4,500
| 2.346787
|
O=C(O)[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1
| -2.666412
|
PMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNK
|
OCCCCCCS[C@@]1(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC=C(c2c1non2)N(=O)=O
| 0.01
| 8
|
N[C@@H](CCC(=O)N[C@@H](CS[C@]1(SCCCCCCO)CC=C([N+](=O)[O-])c2nonc21)C(=O)NCC(=O)O)C(=O)O
| 0.957743
|
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
OCCCCCCSc1ccc(c2c1non2)N(=O)=O
| 0.9
| 6.045757
|
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
| -0.295081
|
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT
|
CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
| 19.700001
| 4.705534
|
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| -1.15427
|
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYITHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
|
CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
| 2,540
| 2.595166
|
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -2.507182
|
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
|
CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
| 355,000
| 0.449772
|
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -3.882549
|
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@]1(O)OC1
| 4
| 5.39794
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@]1(O)CO1
| -0.710383
|
MIDLYFAPTPNGHKITLFLEEAELDYRLIKVDLGKGGQFRPEFLRISPNNKIPAIVDHSPADGGEPLSLFESGAILLYLAEKTGLFLSHETRERAATLQWLFWQVGGLGPMLGQNHHFNHAAPQTIPYAIERYQVETQRLYHVLNKRLENSPWLGGENYSIADIACWPWVNAWTRQRIDLAMYPAVKNWHERIRSRPATGQALL
|
O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
| 166.199997
| 3.779369
|
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
| -1.748015
|
LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFDGCYCDSLENLADGYKHMSLALNRTGRSIVYSCEWPLYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAVAMINRQEIGGPRSYTIAVASLGKGVACNPACFITQLLPVKRKLGFYEWTSRLRSHINPTGTVLLQLENTM
|
OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
| 18
| 4.744728
|
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
| -1.129144
|
LGKFSQTCYNSAIQGSVLTSTCERTNGGYNTSSIDLNSVIENVDGSLKWQPSNFIETCRNTQLAGSSELAAECKTRAQQFVSTKINLDDHIANIDGTLKYE
|
OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
| 0.013
| 7.886056
|
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| 0.884696
|
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
|
COc1ccccc1/C(=C\c1coc2c1c(N)nc(n2)N)/C
| 0.0123
| 7.910095
|
COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
| 0.900107
|
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH
|
CC(CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C1=NS(=O)(=O)c2c(N1)ccc(c2)NS(=O)(=O)C)C
| 0.054
| 7.267606
|
CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O
| 0.488221
|
MTEAEYLANYDPKAFKAQLLTVDAVLFTYHDQQLKVLLVQRSNHPFLGLWGLPGGFIDETCDESLEQTVLRKLAEKTAVVPPYIEQLCTVGNNSRDARGWSVTVCYTALMSYQACQIQIASVSDVKWWPLADVLQMPLAFDHLQLIEQARERLT
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 17.9
| 4.747147
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -1.127593
|
MTEAEYLANYDPKAFKAQLLTVDAVLFTYHDQQLKVLLVQRSNHPFLGLWGLPGGFIDETCDESLEQTVLRKLAEKTAVVPPYIEQLCTVGNNSRDARGWSVTVCYTALMSYQACQIQIASVSDVKWWPLADVLQMPLAFDHLQLIEQARERLT
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 17.9
| 4.747147
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -1.127593
|
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKAAPFVIHDIETLWQAEKGLVWKGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFGSLFLNDQVTLLKYGVHEAIFAMLASLVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD
|
C#CCOc1cc(ccc1Sc1ccc(c(c1C)C)OCC(=O)O)COc1ccc(cc1)C(F)(F)F
| 0.004
| 8.39794
|
C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
| 1.212854
|
DWEGRWNHVKKFLERSGPFTHPDFEPSTESLQFLLDTCKVLVIGAGGLGCELLKNLALSGFRQIHVIDMDTIDVSNLNRQFLFRPKDIGRPKAEVAAEFLNDRVPNCNVVPHFNKIQDFNDTFYRQFHIIVCGLDSIIARRWINGMLISLLNYEDGVLDPSSIVPLIDGGTEGFKGNARVILPGMTACIECTLELYPPQVNFPMCTIASMPRLPEHCIEYVRMLQWPKEQPFGEGVPLDGDDPEHIQWIFQKSLERASQYNIRGVTYRLTQGVVKRIIPAVASTNAVIAAVCATEVFKIATSAYIPLNNYLVFNDVDGLYTYTFEAERKENCPACSQLPQNIQFSPSAKLQEVLDYLTNSASLQMKSPAITATLEGKNRTLYLQSVTSIEERTRPNLSKLKELGLVDGQELAVADVTTPQTVLFKLHFT
|
O[C@H]1C[C@@H](C[C@H]1COS(O)(O)N)n1ccc2c1ncnc2N[C@H]1CCc2c1cccc2
| 0.01
| 8
|
NS(O)(O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
| 0.957743
|
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC
|
OC(=O)CCn1c(=O)ccn(c1=O)C[C@@H](C(=O)O)N
| 135
| 3.869666
|
N[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
| -1.690127
|
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC
|
N[C@H](C(O)O)Cn1ccc(=O)n(c1=O)Cc1ccc(cc1)C(=O)O
| 292
| 3.534617
|
N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(O)O
| -1.90492
|
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
|
CCC#CCOc1cc(ccc1Sc1ccc(c2c1CCCC2)OCC(=O)O)COc1ccc(cc1)C(F)(F)F
| 0.033
| 7.481486
|
CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
| 0.625334
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COc1ccc(cc1C[C@H](c1c[nH]c(n1)N)c1ccc(c(c1)F)OC)N(=O)=O
| 3.2
| 5.49485
|
COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F
| -0.648256
|
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(c1)S(=O)(=O)C)Cc1cccc(c1)Cl
| 0.00038
| 9.420217
|
CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
| 1.868214
|
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIEDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFY
|
O[C@H]1c2cc(ccc2N2[C@@H]1NCC(C2)(C)C)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
| 0.007
| 8.154902
|
CC1(C)CN[C@@H]2[C@@H](O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1
| 1.057047
|
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLLDTMNRLDDKYRELRERELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFA
|
Cc1ccc2c(c1)C(=O)C[C@@]1(O2)CCN(CC1)C(=O)C1=C2N=NC=C2C=CC1
| 0.634
| 6.197911
|
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3=C4N=NC=C4C=CC3)CC1)O2
| -0.197539
|
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGL
|
Cc1ccc2c(c1)C(=O)C[C@@]1(O2)CCN(CC1)C(=O)C1=CC=CC2=CN=N[C@H]12
| 0.634
| 6.197911
|
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3=CC=CC4=CN=N[C@@H]43)CC1)O2
| -0.197539
|
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPLSQTLFWLLVANLLILTWIGSQPVEHPFIIIGQMASLSYFTILLILFPTIGTLENKMLNY
|
[Zn]
| 3
| 5.522879
|
[Zn]
| -0.630287
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
| 0.75
| 6.124939
|
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
| -0.244319
|
GGYVAPKAVWLPAVKAKGLEISGTFTHRQGHIYMEMNFTNKALQHMTDFAIQFNKNSFGVIPSTPLAIHTPLMPNQSIDVSLPLNTLGPVMKMEPLNNLQVAVKNNIDVFYFSCLIPLNVLFVEDGKMERQVFLATWKDIPNENELQFQIKECHLNADTVSSKLQNNNVYTIAKRNVEGQDMLYQSLKLTNGIWILAELRIQPGNPNYTLSLKCRAPEVSQYIYQVYDSILKN
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC(C)C)CO)Cc1ccc(cc1)O)C(C)C)CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)Cc1ccccc1)CC(=O)O)CCC(=O)O)CCCN=C(N)N
| 22
| 4.657578
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O
| -1.185014
|
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKG
|
O/N=C/1\C(=NC(=NC1=O)N)NCCCOc1ccc(cc1)C(=O)O
| 19.299999
| 4.714443
|
NC1=NC(=O)/C(=N/O)C(NCCCOc2ccc(C(=O)O)cc2)=N1
| -1.148559
|
PARGTLLTSNFLTSYTRDAISAMLASGPEQAKCNVRVAEFTYATIGVEGEPATASGVLLIPGGERCSGPYPLLGWGHPTEALRAQEQAKEIRDAKGDDPLVTRLASQGYVVVGSDYLGLGKSNYAYHPYLHSASEASATIDAMRAARSVLQHLKTPLSGKVMLSGYSQGGHTAMATQREIEAHLSKEFHLVASAPISGPYALEQTFLDSWSGSNAVGENTFGILLGSYAIVAMQHTYKNIYLEPGQVFQDPWAAKVEPLFPGKQSLTDMFLNDTLPSIDKVKSYFQPGFYSDFPSNPANPFRQDLARNNLLEWAPQTPTLLCGSSNDATVPLKNAQTAIASFQQRGSNQVALVDTGTGNASDNSAFAHMLTKESCIVVVRDQLLDKQR
|
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 76.699997
| 4.115205
|
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| -1.532717
|
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARM
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl
| 20.966667
| 4.678471
|
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
| -1.17162
|
QVQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGWLGKPIGAFAHWGQGTLVTVSS
|
CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)C)C)CCC(=O)N)CO)Cc1ccccc1)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N)CC(=O)N)Cc1ccccc1)CC(=O)O)C)CCC(=O)N)CC(C)C
| 0.014
| 7.853872
|
CCC[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C=O
| 0.864063
|
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTRVPRDAGHPLYPFNDP
|
O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N
| 2.5
| 5.60206
|
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
| -0.579526
|
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
|
COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N
| 0.1
| 7
|
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
| 0.316664
|
VPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
|
COC(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cc1)NCC1=N[C@H]2C(=NC1)N=C(N=C2N)N
| 0.1
| 7
|
COC(=O)C1CCN(C(=O)c2ccc(NCC3=N[C@@H]4C(N)=NC(N)=NC4=NC3)cc2)CC1
| 0.316664
|
HMLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPGNIKKLLFHQ
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C=O)CO)CCSC)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)C)CC(C)C)CCC(=O)O)CC(=O)O)CCCN=C(N)N
| 14
| 4.853872
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C=O)CO)[C@@H](C)CC
| -1.059173
|
LTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C=O)CO)CCSC)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)CCCN=C(N)N
| 14
| 4.853872
|
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C=O)CO
| -1.059173
|
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYH
|
CCC([C@@H]1N(Cc2ccc(c(c2)C)F)C(=O)C(=C1O)C1=CS(=O)(=O)c2c(N1)ccc(c2)NS(=O)(=O)C)(C)C
| 0.013
| 7.886056
|
CCC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1
| 0.884696
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@H]2[C@](C1)(O)OCC2)O)C[C@H]1CCC(=O)N1
| 0.008733
| 8.058853
|
COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@]3(O)C2)cc1
| 0.995472
|
EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEFLYSTSYN
|
Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1ccc(cc1Cl)C(=O)N
| 0.018
| 7.744728
|
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
| 0.794093
|
GAMGSYDWLPRLSKENFNAAPVTCFPHAPGCEVWDNLGVGMKVEVETSFWVATILEIKGYKALMSYEGFDTDSHDFWVNLCNAEVHSVGWCATRGKPLIPPRTIEHKYKDWKDFLVGRLSGARTLPSNFYNKINDSLQSRFRLGLNLECVDKDRISQVRLATVTKIVGDRLFLRYFDSDDGFWCHEDSPIIHPVGWATTVGHNLAAPQDYLERMLAGREAMIEVHEDDATIELFKMNFTFDEYYSDGKTNSFVEGMKLEAVDPLNLSSICPATVMAVLKFGYMMIRIDSYQPDASGSDWFCYHEKSPCIFPAGFCSVNNISVTPPNGYDSRTFTWEGYLSDTGAVAAGQHLFHDIIPDHGFEVGMSLECADLMDPRLVCVATVARVVGRLLKVHFDGWTDEYDQWLDCESADIYPVGWCVLVNHKLEGPPR
|
CNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)N)CCCN=C(N)N
| 1.5
| 5.823909
|
CNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC1=NC=NC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
| -0.437303
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)O)CC1=c2ccccc2=NC1)CC(C)C)N
| 41
| 4.387216
|
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C
| -1.358337
|
IRFFELNTGAKLPCVGLGTYAMVATAIEQAIKIGYRHIDCASIYGNEKEIGGVLKKLIGDGFVKREELFITSKLWSNDHLPEDVPKALEKTLQDLQIDYVDLYLIHWPASLKKESLMPTPEMLTKPDITSTWKAMEALYDSGKARAIGVSNFSSKKLTDLLNVARVTPAVNQVECHPVWQQQGLHELCKSKGVHLSGYSPLGSQSKGEVRLKVLQNPIVTEVAEKLGKTTAQVALRWGLQTGHSVLPKSSSGARLKENLDVFDWSIPEDLFTKFSNIPQEKFCRATEFAHETHGFYKTIEELWDGEI
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 0.584
| 6.233587
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -0.174667
|
AITFFKLNTGAKFPSVGLGTWQASPGLVGDAVAAAVKIGYRHIDCAQIYGNEKEIGAVLKKLFEDRVVKREDLFITSKLWCTDHDPQDVPEALNRTLKDLQLEYVDLYLIHWPARIKKGSVGIKPENLLPVDIPSTWKAMEALYDSGKARAIGVSNFSTKKLADLLELARVPPAVNQVECHPSWRQTKLQEFCKSKGVHLSAYSPLGSPGTTWLKSDVLKNPILNMVAEKLGKSPAQVALRWGLQMGHSVLPKSTNEGRIKENFNVFDWSIPDYMFAKFAEIEQARLVTGSFLVHETLSPYKSIEELWDGEI
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 0.163
| 6.787812
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| 0.180635
|
FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYPQCIMCVNYVLSEIEK
|
O=N(=O)c1cc(ccc1NCc1cscc1)C(F)(F)F
| 0.59
| 6.229148
|
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1
| -0.177513
|
IGWRREGIKYRRNELFLDVLESVNLLMSPQGQVLSAHVSGRVVMKSYLSGMPECKFGMNDKISIAIDDCTFHQCVRLSRSISFIPPDGEFELMRYRTTKDIILPFRVIPLVREVGRTKLEVKVVIKSNFKPSLLAQKIEVRIPTPLNTSGVQVICMKGKAKYKASENAIVWKIKRMAGMKESQISAEIELLPTNDKKKWARPPISMNFEVPFAPSGLKVRYLKVFEPKLNYSDHDVIKWVRYIGRSGIYETRC
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1cnc[nH]1)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@H](CO)N
| 6
| 5.221849
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2CC=CC=C12)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
| -0.823271
|
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
NC(=NCCC[C@H](C(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)c1ccccc1)C/C=C\CNC(=O)Cc1ccc(cc1)c1ccccc1)N
| 0.023
| 7.638272
|
NC(N)=NCCC[C@@H](NC(=O)[C@H](C/C=C\CNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
| 0.725847
|
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
NC(=NCCC[C@H](C(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)c1ccccc1)C/C=C\CNC(=O)Cc1ccc(cc1)c1ccccc1)N
| 0.511
| 6.291579
|
NC(N)=NCCC[C@@H](NC(=O)[C@H](C/C=C\CNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
| -0.13749
|
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
CS/C=C(/C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1ccccc1)C/C=C/N=C(N)N)\NC(=O)Cc1ccc(cc1)c1ccccc1
| 0.019
| 7.721246
|
CS/C=C(\NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C/C=C/N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
| 0.77904
|
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1ccccc1)CCCN=C(N)N)NC(=O)Cc1ccc(cc1)c1ccccc1
| 0.019
| 7.721246
|
CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
| 0.77904
|
HHMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPISGWFVAGYSGGDIYH
|
CC(CCN1C(=O)[C@H](C2=NS(=O)(=O)c3c(N2)ccc(c3)NS(=O)(=O)C)C(=O)n2c1ncc2)C
| 0.005
| 8.30103
|
CC(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)n2ccnc21
| 1.150727
|
KIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKRAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYKHH
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 85.5
| 4.068034
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.562958
|
KIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKRAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 85.5
| 4.068034
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.562958
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEP
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)CCC(=O)N)[C@H](O)C)[C@H](CC)C)CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CC(C)C
| 0.046
| 7.337242
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O
| 0.532863
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEP
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)CCC(=O)N)[C@H](O)C)[C@H](CC)C)CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CC(C)C
| 0.046
| 7.337242
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O
| 0.532863
|
MVNLDAEIYEHLNKQIKINELRYLSSGDDSDTFLCNEQYVVKVPKRDSVRISQKREFELYRFLENCKLSYQIPAVVYQSDRFNIMKYIKGERITYEQYHKLSEKEKDALAYDEATFLKELHSIEIDCSVSLFSDALVNKKDKFLQDKKLLISILEKEQLLTDEMLEHIETIYENILNNAVLFKYTPCLVHNDFSANNMIFRNNRLFGVIDFGDFNVGDPDNDFLCLLDCSTDDFGKEFGRKVLKYYQHKAPEVAERKAELNDVYWSIDQIIYGYDREMLIKGVSELLQTQAEMFIF
|
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3N=C(N)N)O)N=C(N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@H]([C@H]1O)O)NC
| 170
| 3.769551
|
CN[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@@H]1O
| -1.754309
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIAGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CCC(=O)N)NC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 1.01
| 5.995678
|
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| -0.327185
|
ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMYNDESVLEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHEKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE
|
CCCOCCn1c(=O)c(N/C=C/N2CCOCC2)nc2c1nc(cc2)c1ccc(nc1)OC
| 0.0029
| 8.537602
|
CCCOCCn1c(=O)c(N/C=C/N2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
| 1.302388
|
VASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVG
|
N[C@@H]1[C@@H]2CC[C@H]1c1c2c(ccc1)C(F)(F)F
| 13
| 4.886056
|
N[C@H]1[C@H]2CC[C@@H]1c1c2cccc1C(F)(F)F
| -1.038541
|
MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFE
|
Clc1ccc(cc1)c1noc(n1)[C@@H]1CCCNC1
| 500
| 3.30103
|
Clc1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1
| -2.054668
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIAGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CCC(=O)N)NC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 17.5
| 4.756962
|
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| -1.1213
|
QQINLGPSSNPHAKPSDFHFLKVIGKGSFGKVLLARHKAEEVFYAVKVLQKKAILVLLKNVKHPFLVGLHFSFQTADKLYFVLDYINGGELFYHLQRERCFLEPRARFYAAEIASALGYLHSLNIVYRDLKPENILLDSQGHIVLTDFGLCKENIEHNSTTSTFCGTPEYLAPEVLHKQPYDRTVDWWCLGAVLYEMLYGLPPFYSRNTAEMYDNILNKPLQLKPNITNSARHLLEGLLQKDRTKRLGAKDDFMEIKSHVFFSLINWDDLINKKITPPFNPNVSG
|
OC(=O)c1ccc(cc1)C1=CN=C2[C@H]1C=C(C=N2)c1ccccc1
| 0.04
| 7.39794
|
O=C(O)c1ccc(C2=CN=C3N=CC(c4ccccc4)=C[C@@H]23)cc1
| 0.571775
|
QESKGFDYLIVGAGFAGSVLAERLASSGQRVLIVDRRPHIGGNAYDCYDDAGVLIHPYGPHIFHTNSKDVFEYLSRFTEWRPYQHRVLASVDGQLLPIPINLDTVNRLYGLNLTSFQVEEFFASVAEKVEQVRTSEDVVVSKVGRDLYNKFFRGYTRKQWGLDPSELDASVTARVPTRTNRDNRYFADTYQAMPLHGYTRMFQNMLSSPNIKVMLNTDYREIADFIPFQHMIYTGPVDAFFDFCYGKLPYRSLEFRHETHDTEQLLPTGTVNYPNDYAYTRVSEFKHITGQRHHQTSVVYEYPRAEGDPYYPVPRPENAELYKKYEALADAAQDVTFVGRLATYRYYNMDQVVAQALATFRRLQG
|
OC[C@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)O
| 220
| 3.657577
|
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.826093
|
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.