id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
254,538,294 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cn1cncc1C(CNc1nc(NCC(O)c2ccc(Cl)s2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1)N1CCCC1 | BRD4 | 0 |
209,445,576 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | COc1ccc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c(Cl)c1 | BRD4 | 0 |
145,945,918 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2cc(Cl)nnc2Cl)n1 | HSA | 0 |
199,698,494 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CC(=O)c1ccc(N)c(F)c1 | CSc1ccc(CNc2nc(Nc3ccc(C(C)=O)cc3F)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
119,132,719 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cc(Cl)c([N+](=O)[O-])cn4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
292,848,666 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCc1ccc2[nH]ccc2c1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
240,651,233 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1nccc(=O)[nH]1 | O=C(CNc1nc(Nc2ccc3cnccc3c2)nc(Nc2nccc(=O)[nH]2)n1)N[Dy] | sEH | 0 |
194,507,925 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c1 | BRD4 | 0 |
235,799,758 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c(C)n1 | HSA | 0 |
79,843,415 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1ccc2c(c1)OCO2 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(NC3(C(=O)N[Dy])CCOCC3)n2)cc1 | sEH | 0 |
290,291,837 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCc2cc(=O)nc[nH]2)n1 | sEH | 0 |
101,717,848 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
97,631,603 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCc2nnc3ncccn23)n1 | sEH | 0 |
183,583,792 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1CN2CCN1CC2 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CN4CCN3CC4)nc(NCC3(F)CCCCC3)n2)cc1C(F)(F)F | HSA | 0 |
283,316,217 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)OC(C)(C)C | BRD4 | 0 |
157,233,407 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc(Cl)ncc1Nc1nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])nc(Nc2cc(=O)n(C)c(=O)n2C)n1 | sEH | 0 |
43,335,627 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | NCC1CSCCN1Cc1ccccc1 | CSc1ncc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
4,936,092 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CNC(=O)C1 | Cl.Cn1c(CN)n[nH]c1=O | C#CC[C@H](Nc1nc(NCc2n[nH]c(=O)n2C)nc(NCC2CNC(=O)C2)n1)C(=O)N[Dy] | BRD4 | 0 |
233,466,842 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CSC1(CN)CCOCC1.Cl | Nc1cc(N2CCCC2)ccn1 | CSC1(CNc2nc(Nc3cc(N4CCCC4)ccn3)nc(N3CCC(C(=O)N[Dy])C3)n2)CCOCC1 | sEH | 0 |
33,635,840 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc2c(c1)C(O)CCC2 | Nc1nccc(=O)[nH]1 | COc1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3nccc(=O)[nH]3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
283,338,946 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)o1 | HSA | 0 |
216,000,211 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.NC1CCC(=O)CC1 | COc1cccc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(NC3CCC(=O)CC3)n2)c1F | HSA | 0 |
30,710,877 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(C)(CN)C1CC1 | Nc1ncnc(=O)[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC(C)(OC)C3CC3)nc(Nc3ncnc(=O)[nH]3)n2)cn1 | BRD4 | 0 |
230,622,593 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCC2(OCCO)CCC2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | sEH | 0 |
282,088,843 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccnc(-c5ccccc5)c4)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)ccc2n1 | HSA | 0 |
239,674,097 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ncncc1Br | Nc1ccc(Cl)nc1Cl | O=C(CC1(Nc2nc(Nc3ccc(Cl)nc3Cl)nc(Nc3ncncc3Br)n2)CCCCC1)N[Dy] | sEH | 0 |
287,192,412 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2cocn2)nc(NCc2nnc3ncccn23)n1 | BRD4 | 0 |
3,463,475 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2cncc(C(=O)OC)c2)n1 | sEH | 0 |
2,696,521 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2cnccc2s1 | N#Cc1ccccc1N | C#CC[C@@](C)(Nc1nc(NCc2nc3cnccc3s2)nc(Nc2ccccc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
40,246,064 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cncnc1 | Cc1cccc2sc(N)nc12 | COc1cccc(Nc2nc(Nc3cncnc3)nc(Nc3nc4c(C)cccc4s3)n2)c1C(=O)N[Dy] | sEH | 0 |
206,341,700 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cc(C)cnc3O)n2)c1 | sEH | 0 |
111,468,573 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(C)nc(Nc2nc(Nc3cc(C)nn3C(C)C)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n1 | BRD4 | 0 |
281,710,501 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2CC3(C2)CC3(F)F)n1 | HSA | 0 |
268,385,206 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(C)c(Cl)nn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
196,638,901 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC1(C)CC(CCN)C(=O)N1.Cl | Cn1nnc(CNc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c1C(F)F | HSA | 0 |
5,683,423 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cc1ccc(S(C)(=O)=O)cc1N | C=CCC(CC=C)(Nc1nc(Nc2cc(S(C)(=O)=O)ccc2C)nc(Nc2cccc(F)c2OC)n1)C(=O)N[Dy] | HSA | 0 |
93,926,837 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | NCCC1CCOC1 | COc1cc(Br)ccc1Nc1nc(NCCC2CCOC2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
121,154,147 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)nn1 | sEH | 0 |
116,948,116 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1ccc(F)c(Cl)c1F | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
210,491,721 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COCC1(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)CCCCC1 | BRD4 | 0 |
263,432,918 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(N5CCCC5)ccn4)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
126,748,064 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1ccc(O)cc1C(F)(F)F | Cc1cc(Nc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
181,640,748 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1c(F)cccc1F | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCCc2coc3ccccc23)nc(Nc2c(F)cccc2F)n1 | BRD4 | 0 |
90,984,237 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CC4CC3C3CC43)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
215,120,781 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 0 |
181,338,140 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
255,546,935 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cccnc1Cl | O=C(C[C@@H](Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cccnc2Cl)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
175,070,179 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc3nccn3c2)n1 | HSA | 0 |
127,412,103 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc(C4CC4)cs3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
205,897,372 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ncccc2F)n1 | HSA | 0 |
2,120,464 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | COc1ccc(C)nc1CN.Cl.Cl | C#CC[C@@H](Nc1nc(NCc2nc(C)ccc2OC)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
10,865,832 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])cn1 | NCC(c1cccc(F)c1)N1CCOCC1 | C=CC[C@H](Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
23,844,386 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | sEH | 0 |
174,701,695 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cl.NCc1cccc2cc[nH]c12 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
276,788,364 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCC(C)(O)CN2CCOCC2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
86,077,127 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cc1cc(N)cnc1Br | C=CCOCCCNc1nc(Nc2cnc(Br)c(C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
62,077,084 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | CN(C)C(=O)C1CCC(CN)O1.Cl | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2nccc(Cl)n2)n1 | HSA | 0 |
231,076,569 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1cc(CO)ccn1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2cc(CO)ccn2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
167,007,139 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.NCCNC(=O)c1ccno1 | CSC1(CNc2nc(NCCNC(=O)c3ccno3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)CCOCC1 | HSA | 0 |
197,020,620 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc(F)cc2F)n1 | BRD4 | 0 |
83,570,049 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CC4CCC3C4)nc(NCC(F)(F)C3CC3)n2)CC1 | BRD4 | 0 |
56,043,935 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCCc1nccn1C(F)F | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCc3nccn3C(F)F)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)sc1C | sEH | 0 |
229,634,343 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 0 |
194,331,058 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1cc(F)cc(F)c1 | Cc1ccc2cccc(Nc3nc(Nc4cc(F)cc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cn4)n3)c2n1 | HSA | 0 |
40,960,254 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)cc(OC)c1 | BRD4 | 0 |
104,072,781 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CNC(=O)C2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
76,774,530 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)CCC1 | BRD4 | 0 |
152,218,974 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCc2ccncc2F)nc(NCC(O)c2ccc(Cl)s2)n1 | BRD4 | 0 |
203,423,615 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCN2CCCOCC2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
39,697,924 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCNC(=O)c1cnccn1 | Cn1nnc(N)n1 | COc1cccc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3nnn(C)n3)n2)c1C(=O)N[Dy] | HSA | 0 |
126,044,776 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(CCNc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)NC1CCCC1 | HSA | 0 |
288,285,585 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2cscc2C(F)(F)F)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
245,568,564 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
173,698,628 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 0 |
235,948,827 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
131,660,670 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c(C)s1 | BRD4 | 0 |
67,468,623 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccnc(Cl)n1 | NCC1(Cc2ccccc2)CC1 | N#Cc1ccc(C[C@H](Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccnc(Cl)n3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
191,887,047 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Nc1cc(Br)ccn1 | CN(C)C1(CNc2nc(Nc3cc(Br)ccn3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)CCSC1 | BRD4 | 0 |
33,286,566 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCc1cnc(-c2ccccc2)o1 | COc1cc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCc3cnc(-c4ccccc4)o3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
148,323,729 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
246,564,297 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(Nc3nc(C)cc(C)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CC1 | BRD4 | 0 |
208,955,076 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1cn[nH]c1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
120,196,709 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.NCCOCC(F)F | Cc1cc(Nc2nc(NCCOCC(F)F)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
162,254,857 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4cnc(Br)cn4)nc(Nc4cc(Br)cnc4C(=O)N[Dy])n3)n[nH]c2C1(C)C | HSA | 0 |
115,945,900 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | NCc1ccsc1Br | O=C1CC(CNc2nc(NCc3ccsc3Br)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
44,117,233 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)N1CCCO1 | CC(C)(C)c1cc(N)n[nH]1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC(=O)N2CCCO2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | HSA | 0 |
7,773,668 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CCN)CC1=O | NCCOc1cccnc1 | C=CCC[C@@H](Nc1nc(NCCOc2cccnc2)nc(NCCC2CC(=O)N(C)C2)n1)C(=O)N[Dy] | sEH | 0 |
175,991,226 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCCC2CC2)nc(NCc2cnc(-c3ccccc3)s2)n1 | BRD4 | 0 |
226,916,535 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCCC2NS(C)(=O)=O)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 0 |
209,091,422 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1ncco1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2ncco2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | sEH | 0 |
207,174,481 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCC1(C2CC2)CCCO1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
231,177,674 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC(CC(N)=O)OC)nc(Nc2ncc(C(=O)N[Dy])s2)n1)Oc1ccccc1C | sEH | 0 |
45,087,277 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCCn1cnnn1 | Cc1cnc(CCNc2nc(NCCn3cnnn3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)s1 | HSA | 0 |
64,687,880 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccccc1-c1csc(N)n1 | NCc1ccccc1CN1CCCC1=O | Cc1ccccc1-c1csc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
228,278,659 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC4Cc5ccccc5C4)nc(Nc4nc5ncc(CNc6ccc(C(=O)N[Dy])cc6)nc5c(=O)[nH]4)n3)ccc12 | HSA | 0 |
172,031,757 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2cccc(OC(F)F)c2)n1 | BRD4 | 0 |
195,405,283 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | NCc1ccccc1N1CCOCC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4ccccc4N4CCOCC4)nc(Nc4ccc(C(=O)N[Dy])nc4)n3)n2)cc1 | HSA | 0 |
43,013,425 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCc1nnc2n1CCOCC2 | NCc1cn(C(F)F)c2ccccc12 | CSc1ncc(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NCc3nnc4n3CCOCC4)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
16,356,975 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCCN | NCc1ccsc1 | C=CCOCCCNc1nc(NCc2ccsc2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
167,408,261 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCc1cc(C(F)F)on1 | N#Cc1ncc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1C(F)(F)F | sEH | 0 |
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