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 |
|---|---|---|---|---|---|---|
227,693,377 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3nnc(S)s3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)n1 | HSA | 0 |
32,468,968 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 0 |
187,702,239 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(S(C)(=O)=O)cc3)n2)nn1C | BRD4 | 0 |
52,181,237 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc(-n2cncn2)c1 | CC(CN)Cn1cccn1 | Cc1cc(C)c(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3cccc(-n4cncn4)c3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
235,188,750 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2c(c1)C(O)CCC2 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
222,530,415 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1cc(Br)ccn1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(Br)ccn3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)n1 | BRD4 | 0 |
279,747,349 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
33,347,034 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1nc(-c2ccco2)n[nH]1 | NCCc1ncc(Br)s1 | COc1cc(Nc2nc(NCCc3ncc(Br)s3)nc(NCc3nc(-c4ccco4)n[nH]3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
182,024,084 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | NCc1ccccc1CN1CCCC1=O | CC1=CCN(CCNc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)CC1 | sEH | 0 |
291,071,390 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCC1CCOC2(CCOCC2)C1 | COC(=O)c1cc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
258,574,791 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cc(N)ncc1Cl | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2cc(C)c(Cl)cn2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
281,937,192 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
170,659,253 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | N#Cc1cc(F)ccc1Nc1nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 0 |
269,737,544 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Nc1ncnc2[nH]cnc12 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2ncnc3[nH]cnc23)n1)N[Dy] | sEH | 0 |
71,316,297 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1nccc(=O)[nH]1 | O=C(CC[C@H](Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
125,147,875 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C1Cc2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)ccc2N1 | HSA | 0 |
94,201,619 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
79,587,192 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)nn1 | BRD4 | 0 |
43,153,005 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1cscc1CN | CSc1ncc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCc3cscc3C)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
241,142,587 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(C)c(Cl)cn2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
117,221,294 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cnc(Cl)cc2Cl)n1 | sEH | 0 |
98,515,062 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2CCN(CC(F)F)CC2)n1 | BRD4 | 0 |
112,150,823 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1C(F)(F)F | sEH | 0 |
91,718,974 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1nc2ccc(Cl)cc2s1 | COC(CNc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
183,812,310 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)n3)n2)cc1 | BRD4 | 0 |
254,836,932 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | BRD4 | 0 |
159,191,599 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cc1nc(Cl)c(N)c(Cl)n1 | CCSC1CCC1(O)CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2c(Cl)nc(C)nc2Cl)n1 | HSA | 0 |
189,725,623 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1nc2c(s1)CCCC2 | CN1CCN(CCNc2nc(Nc3nc4c(s3)CCCC4)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)CC1 | HSA | 0 |
56,694,321 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(CN)CCC#N | Cl.Nc1ncns1 | Cc1ccc(C[C@H](Nc2nc(NCC(C)(C)CCC#N)nc(Nc3ncns3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
172,913,823 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
210,059,365 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
135,936,169 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])c1cccc(Br)c1Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2cc(Br)ccc2CO)n1 | HSA | 0 |
145,789,945 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
232,208,834 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.NCCc1cc(Br)c(Br)s1 | CN1CCN(C(=O)CNc2nc(NCCc3cc(Br)c(Br)s3)nc(N3CCCC3C(=O)N[Dy])n2)CC1 | sEH | 0 |
14,786,108 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ncc([N+](=O)[O-])cn1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)C1C(=O)N[Dy] | sEH | 0 |
105,483,033 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc(Cl)nc3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
275,062,846 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1ncc[nH]1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCc4ncc[nH]4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
122,189,054 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(O)cc(Nc2nc(Nc3c(C(=O)OC)cc(Cl)nc3Cl)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
194,507,942 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cc1ccc(O)c(CNc2nc(NCC3Cc4ccccc4C3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)n1 | sEH | 0 |
26,336,308 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccnc(N)c1 | Cc1n[nH]c(N)c1C | COC(=O)CC(Nc1nc(Nc2cc(C(=O)OC)ccn2)nc(Nc2[nH]nc(C)c2C)n1)C(=O)N[Dy] | HSA | 0 |
29,183,040 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | C=CCOCCCN | C=CCOCCCNc1nc(Nc2cc(Cl)cnc2Cl)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | BRD4 | 0 |
69,223,925 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCC1CC1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCCC3CC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)CC1 | sEH | 0 |
75,872,159 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NC2(C(=O)N[Dy])CC2)n1 | sEH | 0 |
223,211,987 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCCn4cc(C5CC5)nn4)nc(Nc4ccc5c(c4)CNCC5)n3)n2)cc1 | sEH | 0 |
117,976,282 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCc1ccsc1 | CSCc1nnc(CNc2nc(NCc3ccsc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
99,902,704 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
282,397,758 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Cc1cc(CN)c(C)o1 | COC[C@H](CNc1nc(NCc2cc(C)oc2C)nc(N2CSC[C@H]2C(=O)N[Dy])n1)OC | BRD4 | 0 |
212,963,129 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
7,616,201 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccs1 | COC(=O)c1cc(Cl)nc(Cl)c1N | C=CCC(Nc1nc(Nc2nccs2)nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
41,687,389 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCCc1ccno1 | COc1cnc(CNc2nc(NCCc3ccno3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
290,221,825 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCC1CCC2(CCC2)CO1 | Cc1cnc(CCNc2nc(NCC3CCC4(CCC4)CO3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
275,953,073 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CSC1(CNc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
188,786,807 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | Nc1ccc2cc(Br)ccc2c1 | CS(=O)(=O)NC(=O)CCNc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
40,324,059 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1cccc(N2CCOCC2)c1 | C=CCOC(C)CNc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | BRD4 | 0 |
51,827,554 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
142,803,500 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.NCC(F)(F)C1CC1 | CC1CN(c2cc(CNc3nc(NCC(F)(F)C4CC4)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)ccn2)CCO1 | sEH | 0 |
164,502,011 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3ncncc3Br)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | sEH | 0 |
151,684,432 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | N#Cc1c(N)sc2c1CCCC2 | COc1cc(Nc2nc(Nc3sc4c(c3C#N)CCCC4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
91,888,874 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCC(=O)NC1CCC1 | Cc1cc(Nc2nc(NCC(=O)NC3CCC3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)on1 | sEH | 0 |
5,568,342 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(C)C(=O)CN.Cl | Cc1ccc(F)c(N)c1 | C=CCC(CC=C)(Nc1nc(NCC(=O)N(C)OCC)nc(Nc2cc(C)ccc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
232,287,224 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Nc1nc2ccc(Cl)cc2s1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N3CCCC3C(=O)N[Dy])n2)nn1 | sEH | 0 |
92,030,201 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCc2ncccc2F)nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 0 |
145,175,444 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1cc(Br)cn2ccnc12 | COc1cccc(F)c1CNc1nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 0 |
85,953,874 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CCC#CCN | CCC#CCNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
271,086,825 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc(Cl)nc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)Sc1ccccc1 | BRD4 | 0 |
10,521,106 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccnc(N)c1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | C=CC[C@H](Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(Nc2cc(C#N)ccn2)n1)C(=O)N[Dy] | HSA | 0 |
87,592,998 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(Nc2nccnc2C)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
128,996,189 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.Cl.NCc1nccc2[nH]ccc12 | Cc1nccnc1Nc1nc(NCc2nccc3[nH]ccc23)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
19,726,661 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | CC(C)(C#N)c1ccc(N)cc1 | CCOCCCNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | sEH | 0 |
262,159,946 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1cccc(N2CCOCC2)c1 | Cn1ccnc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
183,180,604 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2CCC3(CC3)CN2C)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1)S(C)=O | HSA | 0 |
9,336,888 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCS(=O)(=O)C1CCOCC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | C=CC[C@@H](Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
142,736,229 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | NCC1CSCCN1Cc1ccccc1 | CC(=O)Nc1cccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | BRD4 | 0 |
64,530,623 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(N)ccn1 | Cc1ccncc1N | COc1cc(Nc2nc(Nc3cnccc3C)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
42,274,915 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CSSCCN.Cl | CSSCCNc1nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
129,868,398 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cc1ncc(N)cc1Br | COCc1ccc(Nc2nc(Nc3cnc(C)c(Br)c3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
104,488,567 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cccc4cnccc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(C)c1Cl | HSA | 0 |
89,623,171 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1nc[nH]n1 | COc1cnc(Nc2nc(Nc3nc[nH]n3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)nc1 | HSA | 0 |
253,669,518 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2ccc(F)cc2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)OC(C)(C)C | BRD4 | 0 |
98,619,042 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC3CCCOC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
5,163,871 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(=O)c(O)co1 | Nc1nccc(=O)[nH]1 | C#CC[C@H](Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
163,004,101 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)cc1C(F)(F)F | HSA | 0 |
51,304,499 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1ccncn1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccncn3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | sEH | 0 |
234,155,694 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccnc(Cl)n1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccnc(Cl)n3)nc(N3CCC(C(=O)N[Dy])C3)n2)n1 | BRD4 | 0 |
145,920,049 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2cncc(F)c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | HSA | 0 |
70,699,003 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2cnccc2c1 | Nc1nc2ccccc2[nH]1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3nc4ccccc4[nH]3)n2)c1 | HSA | 0 |
23,269,485 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(OC)c(CN3CCOCC3)c2)nc(Nc2ccc(C)nc2Cl)n1 | BRD4 | 0 |
458,432 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Cc1ccc(CN)c(OC2CCOC2)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(NCc2cncn2C)n1 | sEH | 0 |
73,429,770 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Nc1ccc(F)cc1F | Cc1nc(Cl)ccc1Nc1nc(Nc2ccc(F)cc2F)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
226,240,986 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCCCCN1CCCC1 | N#Cc1ncc(Nc2nc(NCCCCN3CCCC3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)cc1C(F)(F)F | BRD4 | 0 |
256,981,541 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc2c(c1)CCCC2=O | NCCS(=O)Cc1ccccc1 | O=C(C[C@@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc3c(c2)CCCC3=O)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 0 |
262,282,094 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1[nH]c(=O)ncc1F | O=C(C[C@@H]1CCCN1c1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2[nH]c(=O)ncc2F)n1)N[Dy] | sEH | 0 |
30,915,135 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCC(=O)Nc3ncccc3C)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
254,822,130 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | BRD4 | 0 |
119,498,461 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(F)(F)CC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
257,391,207 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cccc(-c2cc(N)on2)c1 | Cc1cc(N)cnc1Br | COc1cccc(-c2cc(Nc3nc(Nc4cnc(Br)c(C)c4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)on2)c1 | BRD4 | 0 |
227,507,608 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(Cl)cn4)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)nc12 | HSA | 0 |
213,266,710 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4ccccc4CN4CCCC4=O)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)(C1)OC2 | HSA | 0 |
165,459,037 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)c1 | HSA | 0 |
131,952,007 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1cnc(Cl)cc1Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3cnc(Cl)cc3Cl)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | HSA | 0 |
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