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
|
|---|---|---|---|---|---|
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKC
|
Cc1cc(c(s1)C)c2cc(n[nH]2)C(=O)N
| 20
| 4.69897
|
Cc1cc(-c2cc(C(N)=O)n[nH]2)c(C)s1
| -1.158478
|
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKC
|
c1ccc(cc1)Cc2ccc(cc2)C(=O)N
| 2.2
| 5.657578
|
NC(=O)c1ccc(Cc2ccccc2)cc1
| -0.543935
|
ALWQFRSMIKCAIPGSHPLMDFNNYGCYCGLGGSGTPVDELDRCCETHDNCYRDAKNLDSCKFLVDNPYTESYSYSCSNTEITCNSKNNACEAFICNCDRNAAICFSKAPYNKEHKNLDTKKYC
|
CCCCCCCCCCCCCCCC(=O)O
| 15.8
| 4.801343
|
CCCCCCCCCCCCCCCC(=O)O
| -1.092849
|
ALWQFRSMIKCAIPGSHPLMDFNNYGCYCGLGGSGTPVDELDRCCETHDNCYRDAKNLDSCKFLVDNPYTESYSYSCSNTEITCNSKNNACEAFICNCDRNAAICFSKAPYNKEHKNLDTKKYC
|
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC
| 150
| 3.823909
|
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC
| -1.719461
|
ALVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRISCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRCGHH
|
c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O)C(=O)N
| 0.012
| 7.920819
|
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1
| 0.906981
|
ALVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRISCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRCGHH
|
c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3
| 0.013
| 7.886056
|
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
| 0.884696
|
ALVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRISCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRCGHH
|
c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)Cc2ccc(cc2)OCc3ccccc3
| 0.029
| 7.537602
|
O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
| 0.661309
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
| 1.45
| 5.838632
|
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
| -0.427865
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
| 0.064
| 7.19382
|
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 0.440918
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])O
| 1.18
| 5.928118
|
COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
| -0.370497
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3
| 0.064
| 7.19382
|
CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
| 0.440918
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C
| 1.59
| 5.798603
|
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
| -0.453526
|
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
|
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
| 1.45
| 5.838632
|
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
| -0.427865
|
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC
|
Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)cccc2OCC(=O)O)C(=O)C(=O)N
| 0.1
| 7
|
Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1C(F)(F)F
| 0.316664
|
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC
|
CCc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N
| 1.23
| 5.910095
|
CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
| -0.382051
|
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC
|
Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C(=O)C(=O)N
| 0.22
| 6.657578
|
Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Br)c1
| 0.097144
|
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC
|
Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O)C(=O)C(=O)N
| 0.28
| 6.552842
|
Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc2ccccc12
| 0.03
|
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC
|
Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O)O)C(=O)C(=O)N
| 0.21
| 6.677781
|
Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
| 0.110096
|
MGPLPVCLPIMLLLLLPSLLLLLLLPGPGSGEASRILRVHRRGILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKCD
|
C[C@H](CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F
| 0.2
| 6.69897
|
C[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
| 0.12368
|
NLYQFKNMIQCTVPSRSWADFADYGCYCGKGGSGTPVDDLDRCCQTHDNCYNEAENISGCRPYFKTYSYECTQGTLTCKGDNNACAASVCDCDRLAAICFAGAPYNDANYNIDLKARCN
|
c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
| 43
| 4.366531
|
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
| -1.371597
|
NLYQFKNMIQCTVPSRSWADFADYGCYCGKGGSGTPVDDLDRCCQTHDNCYNEAENISGCRPYFKTYSYECTQGTLTCKGDNNACAASVCDCDRLAAICFAGAPYNDANYNIDLKARCN
|
CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
| 180
| 3.744728
|
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
| -1.770223
|
MYVYKRDGRKEPVQFDKITARISRLCYGLDPKHIDAVKVTQRIISGVYEGVTTIELDNLAAETCAYMTTVHPDYATLAARIAISNLHKQTTKQFSKVVEDLYRYVNAATGKPAPMISDDVYNIVMENKDKLNSAIVYDRDFQYSYFGFKTLERSYLLRINGQVAERPQHLIMRVALGIHGRDIEAALETYNLMSLKYFTHASPTLFNAGTPKPQMSSCFLVAMKEDSIEGIYDTLKECALISKTAGGIGLHIHNIRSTGSYIAGTNGTSNGLIPMIRVFNNTARYVDQGGNKRPGAFALYLEPWHADIFDFIDIRKNHGKEEIRARDLFPALWIPDLFMKRVEENGTWTLFSPTSAPGLSDCYGDEFEALYTRYEKEGRGKTIKAQKLWYSILEAQTETGTPFVVYKDACNRKSNQKNLGVIKSSNLCCEIVEYSAPDETAVCNLASVALPAFIETSEDGKTSTYNFKKLHEIAKVVTRNLNRVIDRNYYPVEEARKSNMRHRPIALGVQGLADTFMLLRLPFDSEEARLLNIQIFETIYHASMEASCELAQKDGPYETFQGSPASQGILQFDMWDQKPYGMWDWDTLRKDIMKHGVRNSLTMAPMPTASTSQILGYNECFEPVTSNMYSRRVLSGEFQVVNPYLLRDLVDLGIWDEGMKQYLITQNGSIQGLPNVPQELKDLYKTVWEISQKTIINMAADRSVYIDQSHSLNLFLRAPTMGKLTSMHFYGWKKGLKTGMYYLRTQAASAAIQFTIDQKIADQATENVADISNLKRPSYMPSSASYAASDFVPAAVTANATIPSLDSSSEASREASPAPTGSHSLTKGMAELNVQESKVEVPEVPAPTKNEEKAAPIVDDEETEFDIYNSKVIACAIDNPEACEMCSG
|
c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)cc1[N+](=O)[O-]
| 44
| 4.356547
|
O=[N+]([O-])c1ccc2c(ccn2C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
| -1.377998
|
GSHMSSQEIKKIIKRDYSTAPFVLEKITNAIANAMAALGHGSEQDAKLISMQVYESLLNNKEQESEYIPTVEQVQDMVEDKLMSSEFHDVAKAYIIYRNKRALERKTNIFEKRINLKPYEYPELNEYVAAIRHSYWIHTEFNFTSDIQDFKTGLSEVERSAIKNTMLAISQIEVAVKTFWGDVHHRLPKPEIAAVGATFAESEVRHHDAYSHLLEILGLNEEFKELKKKPVIMKRVHYLETSLKHAKSDDDREYTESILLFALFIEHVSLFSQFLIIMAFNKHKNMLKGISNAVEATSKEEQIHGDFGVDIINIIKKENPEWFDEEHNNLIKEMCLNSFEAESKVVDWIFEKGELDFLPKAVINEFLKNRFNKSLEAIGLEKLFDIDEALLQETEWFDDEIIGTKHGDFFVKRSINYSKRTQSITSDDLF
|
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
| 1
| 6
|
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
| -0.324415
|
MHTDTTRENPQASAPQAADSSQDLAATAPGQLRVIKRNGTVVPYTDDKITVAITKAFLAVEGGTAAASSRIHDTVRRLTEQVTATFKRRMPSGGTIHIEEIQDQVELALMRAGEQKVARDYVIYREARAAERKNAGAASDVAQPHPSIRITRADGSLSPLDMGRLNTIISEACEGLAEVDGALIERETLKNLYDGVAEKDVNTALVMTARTLVEREPNYSYVTARLLMDTLRAEALGFLGVAESATHHEMAELYAKALPAYIEKGAEFELVDAKLKEFDLEKLGKAIDHERDQQFTYLGLQTLYDRYFIHKDGIRFELPQIFFMRVAMGLAIEEKDREARAIEFYNLLSSFDYMSSTPTLFNAGTLRPQLSSCYLTTVPDDLSGIYGAIHDNAMLSKFAGGLGNDWTPVRALGSYIKGTNGKSQGVVPFLKVVNDTAVAVNQGGKRKGAVCAYLETWHLDIEEFLELRKNTGDDRRRTHDMNTANWIPDLFMKRVFDDGSWTLFSPSDVPDLHDLYGKAFEERYEYYEALASYGKLKLHKVVQAKDLWRKMLSMLFETGHPWLTFKDPCNLRSPQQHVGVVHSSNLCTEITLNTNKDEIAVCNLGSINLVNHIVDGKLDTAKLEKTVKTAVRMLDNVIDINYYSVPQAQNSNFKHRPVGLGIMGFQDALYLQHIPYGSDAAIAFADQSMEAISYYAIQASCDLADERGAYQTFQGSLWSQGILPIDSEKKLIEERGAKYIEVDLSETLDWAPLRERVQKGIRNSNIMAIAPTATIANITGVSQSIEPTYQNLYVKSNLSGEFTVINPYLVRDLKARGLWDPVMVNDLKYYDGSVQQIERIPQDLKDLYATAFEVETRWIVEAASRRQKWIDQAQSLNLYIAGASGKKLDVTYRMAWFRGLKTTYYLRALAATSTEKSTINTGKLNAVSAGGNDGLQAAPAAEPKPAPVPQACSIDNPDCEACQ
|
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
| 1.5
| 5.823909
|
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
| -0.437303
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl
| 0.035
| 7.455932
|
N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
| 0.608952
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl
| 0.14
| 6.853872
|
O=c1c(Cc2ccccc2)c(Cl)nc2[nH]cnn12
| 0.222984
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)Br
| 1.4
| 5.853872
|
Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
| -0.418095
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl
| 274
| 3.562249
|
O=C(O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
| -1.887205
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl
| 3
| 5.522879
|
N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
| -0.630287
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1cc(c(c(c1)Br)O)c2c(c(c([nH]2)Br)Br)Br
| 19
| 4.721246
|
Oc1c(Br)cccc1-c1[nH]c(Br)c(Br)c1Br
| -1.144197
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1c(cc(c(c1c2cc(no2)C(F)(F)F)O)Br)Br
| 9.3
| 5.031517
|
Oc1c(Br)cc(Br)cc1-c1cc(C(F)(F)F)no1
| -0.945289
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl
| 2.2
| 5.657578
|
Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br
| -0.543935
|
MEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS
|
c1ccc(cc1)Cc2c(nc3ncnn3c2O)Cl
| 2
| 5.69897
|
Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12
| -0.517399
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1ccc(cc1)c2ccc3c(c2)c(nc(n3)N)N
| 0.0098
| 8.008774
|
Cc1ccc(-c2ccc3nc(N)nc(N)c3c2)cc1
| 0.963368
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N
| 1.2
| 5.920819
|
Cc1ccc(-c2c[nH]c3nc(N)[nH]c(=O)c23)cc1
| -0.375176
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N
| 0.67
| 6.173925
|
N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
| -0.212915
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
| 0.5
| 6.30103
|
Nc1nc2ccc(SCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
| -0.131431
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
| 0.32
| 6.49485
|
Cc1ccc(-c2c[nH]c3nc(N)nc(N)c23)cc1
| -0.007177
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N
| 0.26
| 6.585027
|
Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1
| 0.050633
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc2c(cc1SC(F)(F)F)sc(n2)N
| 0.5
| 6.30103
|
Nc1nc2ccc(SC(F)(F)F)cc2s1
| -0.131431
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C
| 3.3
| 5.481486
|
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
| -0.656823
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F
| 0.56
| 6.251812
|
Nc1nc(NC2CCCCC2)c2c(-c3ccc(F)cc3)c[nH]c2n1
| -0.162984
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N
| 0.58
| 6.236572
|
COc1ccc(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)nc(N)c23)cc1
| -0.172754
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
C1CC1Nc2nc(nc(n2)N)N
| 35
| 4.455932
|
Nc1nc(N)nc(NC2CC2)n1
| -1.314284
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc(n4)N
| 18.5
| 4.732828
|
Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1
| -1.136772
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N
| 0.2
| 6.69897
|
Nc1nc(NC2CCCCC2)c2c(-c3ccccc3)c(-c3ccccc3)[nH]c2n1
| 0.12368
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1c[nH]c2c1c(nc(n2)N)N3CCSCC3
| 8.6
| 5.065502
|
Nc1nc(N2CCSCC2)c2cc[nH]c2n1
| -0.923502
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
| 60
| 4.221849
|
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
| -1.46435
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N
| 0.59
| 6.229148
|
Nc1nc(N)c2c(-c3ccccc3)c(-c3ccccc3)[nH]c2n1
| -0.177513
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC
| 0.07
| 7.154902
|
COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
| 0.415968
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C
| 31.6
| 4.500313
|
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
| -1.285833
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl
| 0.9
| 6.045757
|
Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
| -0.295081
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2cccc3c2n(c(n3)N)Cc4ccc(c(c4)Cl)Cl
| 10.6
| 4.974694
|
Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1
| -0.981717
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc2c(c1)[nH]c(n2)N
| 288
| 3.540607
|
Nc1nc2ccccc2[nH]1
| -1.90108
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N
| 0.137
| 6.863279
|
N#Cc1c(/C=C/c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
| 0.229015
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1c[nH]c2c1c(nc(n2)N)N3CCCC3
| 4.2
| 5.376751
|
Nc1nc(N2CCCC2)c2cc[nH]c2n1
| -0.723967
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N
| 0.4
| 6.39794
|
Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
| -0.069304
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N
| 0.135
| 6.869666
|
Nc1nc(N)c2c(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]c2n1
| 0.23311
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0.03
| 7.522879
|
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1
| 0.65187
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0.152
| 6.818156
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| 0.200088
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
| 0.36
| 6.443697
|
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
| -0.03997
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
| 0.07
| 7.154902
|
COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
| 0.415968
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
| 0.4
| 6.39794
|
Nc1nc(N)c2c(-c3ccccc3)c[nH]c2n1
| -0.069304
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
| 0.95
| 6.022276
|
Nc1nc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c(=O)[nH]1
| -0.310134
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N
| 8.8
| 5.055517
|
N#Cc1c[nH]c2nc(N)nc(N3CCSCC3)c12
| -0.929903
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N
| 3.9
| 5.408936
|
N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
| -0.703334
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl
| 5.4
| 5.267606
|
Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1
| -0.793937
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
| 0.71
| 6.148742
|
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
| -0.22906
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
| 0.93
| 6.031517
|
COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
| -0.30421
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(c3)sc(n4)N
| 21.799999
| 4.661543
|
COC(=O)C1CCN(C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2)CC1
| -1.182471
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F
| 0.48
| 6.318759
|
Nc1nc(N)c2c(-c3ccc(F)cc3)cnc-2[nH]1
| -0.120065
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N
| 0.23
| 6.638272
|
Nc1nc2[nH]c(-c3ccc(Br)cc3)c(-c3ccccc3)c2c(=O)[nH]1
| 0.084768
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)CSc2cc(nc(n2)N)N
| 18
| 4.744728
|
COc1ccc(CSc2cc(N)nc(N)n2)cc1
| -1.129144
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
| 0.96
| 6.017729
|
Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
| -0.313049
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N
| 1.2
| 5.920819
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
| -0.375176
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
C1CC1Nc2nc(nc(n2)N)N
| 35
| 4.455932
|
Nc1nc(N)nc(NC2CC2)n1
| -1.314284
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
| 0.35
| 6.455932
|
Cc1ccc(/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N)cc1
| -0.032127
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CC1=Nc2c(nc(nc2NC1(C)C)N)N
| 35
| 4.455932
|
CC1=Nc2c(N)nc(N)nc2NC1(C)C
| -1.314284
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4
| 0.19
| 6.721246
|
Nc1nc(N2CCCC2)c2c(C#Cc3ccccc3)c[nH]c2n1
| 0.137961
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4
| 0.29
| 6.537602
|
CN(C)c1nc(N)nc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
| 0.02023
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)CSc2cc(nc(n2)N)N
| 3.2
| 5.49485
|
Nc1cc(SCc2ccccc2)nc(N)n1
| -0.648256
|
MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
|
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N
| 0.1
| 7
|
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
| 0.316664
|
MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
|
c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O
| 57
| 4.244125
|
O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21
| -1.450069
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1ccc(cc1)Sc2cc(nc(n2)N)N
| 5.4
| 5.267606
|
Cc1ccc(Sc2cc(N)nc(N)n2)cc1
| -0.793937
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
| 1.17
| 5.931814
|
Nc1nc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
| -0.368127
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Cc1c[nH]c2c1C(=O)NC(=N2)N
| 7.3
| 5.136677
|
Cc1c[nH]c2nc(N)[nH]c(=O)c12
| -0.877873
|
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2
| 0.4
| 6.39794
|
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
| -0.069304
|
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
c1cc2c(cc1Cl)[nH]c(n2)N
| 10.6
| 4.974694
|
Nc1nc2ccc(Cl)cc2[nH]1
| -0.981717
|
HMKEIDELTIKEYGVDSRILMERAGISVVLAMEEELGNLSDYRFLVLCGGGNNGGDGFVVARNLLGVVKDVLVVFLGKKKTPDCEYNYGLYKKFGGKVVEQFEPSILNEFDVVVDAIFGTGLRGEITGEYAEIINLVNKSGKVVVSVDVPSGIDSNTGKVLRTAVKADLTVTFGVPKIGHILFPGRDLTGKLKVANIGHPVHLINSINRYVITREMVRSLLPERPRDSHKGTYGKVLIIAGSRLYSGAPVLSGMGSLKVGTGLVKLAVPFPQNLIATSRFPELISVPIDTEKGFFSLQNLQECLELSKDVDVVAIGPGLGNNEHVREFVNEFLKTLEKPAVIDADAINVLDTSVLKERKSPAVLTPHPGEMARLVKKTVGDVKYNYELAEEFAKENDCVLVLKSATTIVTDGEKTLFNITGNTGLSKGGSGDVLTGMIAGFIAQGLSPLEASTVSVYLHGFAAELFEQDERGLTASELLRLIPEAIRRLK
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
| 5.1
| 5.29243
|
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
| -0.778023
|
GVTVIPRLLGLKDEKKIATTVGEARLSGINYRHPDSALVSYPVAAAAPLGRLPAGNYRIAIVGGGAGGIAALYELGRLAATLPAGSGIDVQIYEADPDSFLHDRPGIKAIKVRGLKAGRVSAALVHNGDPASGDTIYEVGAMRFPEIAGLTWHYASAAFGDAAPIKVFPNPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLKVLGVVAGGLVGNPQGENVAMYPIANVDPAKIAAILNAATPPADALERIQTKYWPEFIAQYDGLTLGAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVELFGRFGFGTGGFKPLYNISLVEMMRLILWDYSNEYTLPVTENVEFIRNLFLKAQNVGAGKLVVQVRQERVANACHSGTASARAQLLSYDSHNAVHSEAYDFVILAVPHDQLTPIVSRSGFEHAASQNLGDAGLGLETHTYNQVYPPLLLSDSSPAANARIVTAIGQLHMARSSKVFATVKTAALDQPWVPQWRGEPIKAVVSDSGLAASYVVPSPIVEDGQAPEYSSLLASYTWEDDSTRLRHDFGLYPQNPATETGTADGMYRTMVNRAYRYVKYAGASNAQPWWFYQLLAEARTADRFVFDWTTNKTAGGFKLDMTGDHHQSNLCFRYHTHALAASLDNRFFIASDSYSHLGGWLEGAFMSALNAVAGLIVRANRGDVSALSTEARPLVIGLRPVVKVPAAELATSQLEHHHHHH
|
c1ccc(cc1)CCC(=O)O
| 13.9
| 4.856985
|
O=C(O)CCc1ccccc1
| -1.057178
|
GVTVIPRLLGLKDEKKIATTVGEARLSGINYRHPDSALVSYPVAAAAPLGRLPAGNYRIAIVGGGAGGIAALYELGRLAATLPAGSGIDVQIYEADPDSFLHDRPGIKAIKVRGLKAGRVSAALVHNGDPASGDTIYEVGAMRFPEIAGLTWHYASAAFGDAAPIKVFPNPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLKVLGVVAGGLVGNPQGENVAMYPIANVDPAKIAAILNAATPPADALERIQTKYWPEFIAQYDGLTLGAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVELFGRFGFGTGGFKPLYNISLVEMMRLILWDYSNEYTLPVTENVEFIRNLFLKAQNVGAGKLVVQVRQERVANACHSGTASARAQLLSYDSHNAVHSEAYDFVILAVPHDQLTPIVSRSGFEHAASQNLGDAGLGLETHTYNQVYPPLLLSDSSPAANARIVTAIGQLHMARSSKVFATVKTAALDQPWVPQWRGEPIKAVVSDSGLAASYVVPSPIVEDGQAPEYSSLLASYTWEDDSTRLRHDFGLYPQNPATETGTADGMYRTMVNRAYRYVKYAGASNAQPWWFYQLLAEARTADRFVFDWTTNKTAGGFKLDMTGDHHQSNLCFRYHTHALAASLDNRFFIASDSYSHLGGWLEGAFMSALNAVAGLIVRANRGDVSALSTEARPLVIGLRPVVKVPAAELATSQLEHHHHHH
|
c1ccc(c(c1)C(=O)O)N
| 870
| 3.060481
|
Nc1ccccc1C(=O)O
| -2.208879
|
MSGIPHDHYEPRTGIEKWLHSRLPIVALAYDTIMIPTPRNLNWMWIWGVVLAFCLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRNVNGGFMLRYLHANGASLFFIAVYLHIFRGLYYGSYKAPREVTWIVGMLIYLAMMATAFMGYVLPWGQMSFWGATVITGLFGAIPGIGHSIQTWLLGGPAVDNATLNRFFSLHYLLPFVIAALVAIHIWAFHSTGNNNPTGVEVRRTSKAEAQKDTVPFWPYFIIKDVFALAVVLLVFFAIVGFMPNYLGHPDNYIEANPLRTPAHIVPEWYFLPFYAILRAFTADVWVVQIANFISFGIIDAKFFGVLAMFGAILVMALVPWLDTSPVRSGRYRPMFKIYFWLLAADFVILTWVGAQQTTFPYDWISLIASAYWFAYFLVILPILGAIEKPVAPPATIEEDFNAHYSPATGGTKTVVAE
|
C/C=C(C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC
| 0.0007
| 9.154902
|
C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
| 1.698126
|
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF
|
C/C=C(C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC
| 0.00003
| 10.522879
|
C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
| 2.575107
|
MNFEGKIALVTGASRGIGRAIAETLAARGAKVIGTATSENGAQAISDYLGANGKGLMLNVTDPASIESVLEKIRAEFGEVDILVNNAGITRDNLLMRMKDEEWNDIIETNLSSVFRLSKAVMRAMMKKRHGRIITIGSVVGTMGNGGQANYAAAKAGLIGFSKSLAREVASRGITVNVVAPGFIETDMTRALSDDQRAGILAQVPAGRLGGAQEIANAVAFLASDEAAYITGETLHVNGGMYMV
|
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
| 3.5
| 5.455932
|
NC(=O)c1ccc[n+]([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
| -0.673205
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
| 0.02
| 7.69897
|
c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1
| 0.764759
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
c1ccc2c(c1)[nH]c(n2)C(F)(F)F
| 137.690002
| 3.861098
|
FC(F)(F)c1nc2ccccc2[nH]1
| -1.69562
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4
| 0.08
| 7.09691
|
c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
| 0.378791
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl
| 0.03
| 7.522879
|
Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21
| 0.65187
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
| 0.05
| 7.30103
|
COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
| 0.509648
|
MHHHHHHSSGVDLGTENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC
| 0.2
| 6.69897
|
COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12
| 0.12368
|
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.