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 |
|---|---|---|---|---|---|---|
80,903,530 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | Nc1nc(=O)[nH]cc1Br | COc1ccccc1-c1nnc(Nc2nc(Nc3nc(=O)[nH]cc3Br)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)s1 | HSA | 1 |
18,918,552 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1ccc2ncccc2c1 | Cc1ccc(O)c(CNc2nc(Nc3ccc4ncccc4c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n1 | BRD4 | 1 |
210,780,265 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c1C(=O)O | HSA | 1 |
240,230,233 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCC(=O)N[Dy])nc(NCC(F)(F)CC2CC2)n1 | HSA | 1 |
82,812,404 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Nc1ccc(Br)c(F)n1 | C=CCOCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 1 |
97,044,539 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1ccnc(Cl)n1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccnc(Cl)n3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
188,291,007 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(Cl)nc3)n2)sc1C | BRD4 | 1 |
33,074,698 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1ccc(N)c(Cl)n1 | CC(O)(CN)c1ccsc1 | COc1cc(Nc2nc(NCC(C)(O)c3ccsc3)nc(Nc3ccc(C)nc3Cl)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
83,384,882 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1ccc(N2CCOCC2)cn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCCC3(F)F)nc(Nc3ccc(N4CCOCC4)cn3)n2)CC1 | sEH | 1 |
66,247,239 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cn2cccc(F)c2n1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
188,297,727 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(F)c(Cl)c3F)n2)C(C)(C)O1 | BRD4 | 1 |
83,777,657 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(N3CCOCC3)c2)n1 | sEH | 1 |
185,114,545 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cccc4cnccc34)n2)cn1 | HSA | 1 |
129,587,123 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)C1 | sEH | 1 |
10,191,467 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@H](Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | sEH | 1 |
125,070,369 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
166,802,317 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(C2CC2)[nH]n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
287,639,500 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cc1cc2cc(CN)ccc2[nH]1 | C=CCSCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
218,311,833 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1c(F)cccc1F | Cc1ccnc(Cl)c1Nc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2c(F)cccc2F)n1 | BRD4 | 1 |
248,058,890 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c(C)o1 | sEH | 1 |
195,825,318 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)ccc1=O | BRD4 | 1 |
227,134,712 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc5n4CCOCC5)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)ccc2[nH]1 | sEH | 1 |
82,320,029 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(NCCNc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1ccccc1F | sEH | 1 |
85,930,368 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccsc1 | O=C1NCc2cc(Nc3nc(NCc4ccsc4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | BRD4 | 1 |
179,192,326 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
219,889,753 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc[nH]c(=O)n2)n1 | HSA | 1 |
57,306,706 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | CC(C)(C)c1ccc(O)c(N)c1 | Cc1ccc(C[C@H](Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(C(C)(C)C)ccc3O)n2)C(=O)N[Dy])cc1 | HSA | 1 |
117,500,157 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
218,722,665 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCc3cccnc3)n2)ccn1 | BRD4 | 1 |
82,831,541 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)O1 | sEH | 1 |
103,610,780 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)n[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C)[nH]n2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
82,735,841 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | sEH | 1 |
82,766,360 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3ncc(F)cn3)n2)CC1 | sEH | 1 |
53,499,355 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCOC(=O)c1ncccc1N | Nc1cncc(F)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 1 |
181,508,182 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1)NCc1ccccc1 | HSA | 1 |
96,822,519 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 1 |
38,082,412 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(Cl)cc(Cl)n1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1ccc([C@H](Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
51,874,923 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1nnc(CCCN)s1.Cl | Cc1cc(C)c(Nc2nc(NCCCc3nnc(C)s3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
82,163,837 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2cncn2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
55,432,431 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc[nH]n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc[nH]n2)n1 | BRD4 | 1 |
234,503,154 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ccc(N)cc1OC | COC(CN)C1CCCOC1 | COc1ccc(Nc2nc(NCC(OC)C3CCCOC3)nc(N3CC(C(=O)N[Dy])C3)n2)cc1OC | BRD4 | 1 |
89,521,534 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cc1ccc(CN)c(Cl)n1 | COC(=O)c1cnc(Nc2nc(NCc3ccc(C)nc3Cl)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | HSA | 1 |
7,879,084 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | COC(=O)c1cncc(N)c1 | C=CCC[C@@H](Nc1nc(NCc2cc3c(cc2OC)OCO3)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 1 |
195,622,309 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 1 |
115,650,964 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | COC(=O)c1cc(F)cc(Nc2nc(Nc3n[nH]c4cc(F)ccc34)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
50,382,840 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1sncc1Br | COc1ccc(Nc2nc(NCc3sncc3Br)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1OC | BRD4 | 1 |
188,070,450 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1ccon1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccon3)nc(Nc3ccc(O)cc3Cl)n2)cc1 | BRD4 | 1 |
95,267,507 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | sEH | 1 |
114,918,492 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1ccc2nc(N)sc2c1 | Cn1cc(Nc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1=O | BRD4 | 1 |
19,313,499 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | CC(CCN)S(C)=O | CC(OC(C)(C)C)C(Nc1nc(NCCC(C)S(C)=O)nc(NCc2c(Br)cncc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
18,903,618 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(O)ccc1N | Cc1nnsc1CN | Cc1cc(O)ccc1Nc1nc(NCc2snnc2C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
83,724,503 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCOCC34CCCC4)nc(Nc3ccc(N4CCOCC4)cn3)n2)CC1 | sEH | 1 |
193,370,748 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Nc1ccc2c(c1)CNC2=O | Cn1cc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c(Br)n1 | BRD4 | 1 |
83,141,912 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cc(Cl)cnc1Cl | Cc1cc(C)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)cnc3Cl)n2)c([N+](=O)[O-])c1 | sEH | 1 |
83,314,112 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCc2nccc3[nH]ccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
151,547,635 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCN(c2ccncc2)CC1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
12,637,513 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCc2cnc3n2CCOC3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
82,485,401 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCC4(C3)OCCO4)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
82,967,012 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
104,048,504 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2(F)CCOC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
172,628,241 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4cc(Br)cc5cccnc45)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
104,568,109 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(Nc4ncccc4CO)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)cc21 | HSA | 1 |
218,159,913 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1ccc(Cl)c(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
83,179,838 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1conc1CN | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2nocc2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
177,469,595 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ccn1 | sEH | 1 |
83,829,104 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCc1noc2c1COCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3noc4c3COCC4)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
126,229,049 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 1 |
251,282,336 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(C#N)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2[nH]1 | sEH | 1 |
190,600,739 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(Cl)c1 | sEH | 1 |
200,031,544 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2Cc3c(Nc4nc(NCc5cnc6n5CCOC6)nc(Nc5ccc(Cl)nc5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | HSA | 1 |
103,533,272 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc(C(C)(C)C)s4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
175,835,101 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Nc1nc2c(s1)COCC2 | Cc1cnc(O)c(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,538,413 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | NCCC1CCOC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCOC3)nc(NCC3(O)CCSC3)n2)CC1 | sEH | 1 |
278,468,347 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnc2n1CCOC2 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)c(F)c1 | HSA | 1 |
74,874,507 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cc1conc1CN | Cc1conc1CNc1nc(NC[C@@H]2CCC(=O)N2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
191,168,906 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3cn4cc(Br)ccc4n3)n2)c(F)c1 | sEH | 1 |
83,266,115 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC=Cc2cccnc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
55,732,776 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CNC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1F | BRD4 | 1 |
82,110,587 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cccc(Nc2nc(NCCNC(=O)NC(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1Cl | sEH | 1 |
187,407,115 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Cc1cc2cc(CN)ccc2[nH]1 | C=CCOCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 1 |
284,599,560 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(F)cc2OC)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
82,104,704 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3nc(C)ccc3O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
265,615,788 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
134,958,408 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(CN2CCCC2=O)cc1 | O=C1NCc2cc(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
192,079,840 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCC(=O)NCc1ccncc1 | Cc1c(Br)cncc1CNc1nc(NCC(=O)NCc2ccncc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
81,817,070 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCCc1ccno1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCc2ccno2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
8,766,793 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)N1CCC1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC(C)N2CCC2)n1)C(=O)N[Dy] | HSA | 1 |
222,153,619 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)o1 | HSA | 1 |
81,801,698 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(CC)Oc3ccccc3C)n2)nc1C | sEH | 1 |
81,935,846 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2ccccc2COC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
33,190,633 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
19,354,848 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(C(F)F)c2ccccc12 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)Oc1ccccc1C | BRD4 | 1 |
14,670,413 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCC#Cc3cccnc3)nc(NCc3cncc(F)c3)n2)C1C(=O)N[Dy] | sEH | 1 |
126,996,362 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c(C)s1 | sEH | 1 |
180,057,766 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1sncc1Br | COc1cncc(Nc2nc(NCc3sncc3Br)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
83,540,066 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(NCC3(OCCO)CCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
83,381,132 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)CC1 | sEH | 1 |
82,792,820 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccn3C(F)F)nc(Nc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
82,459,550 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
86,593,014 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCCS(=O)Cc1ccccc1 | Cn1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
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