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 |
|---|---|---|---|---|---|---|
169,891,136 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2cncc(Cl)n2)n1 | sEH | 0 |
174,863,265 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCc1cn2cccc(F)c2n1 | NC(=O)C(F)(F)CNc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
145,790,313 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)nn1C | BRD4 | 0 |
175,306,117 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | HSA | 0 |
193,160,944 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cl.NCc1nc2cc(F)ccc2o1 | CSCc1nnc(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)[nH]1 | HSA | 0 |
48,621,574 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1cc(C2(CN)CCCO2)cn1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc(Br)c(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NCC3(c4cnn(C)c4)CCCO3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
265,688,983 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cnc1Br | HSA | 0 |
271,093,250 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | sEH | 0 |
254,743,728 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccc(Cl)cn3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)nc1C | BRD4 | 0 |
175,696,350 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cn1ccc(N)n1 | COc1cnc(Nc2nc(Nc3ccn(C)n3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
218,598,920 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | N#Cc1cc(F)ccc1Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | sEH | 0 |
145,895,254 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cccnc3Cl)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
289,037,916 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCc1cc(C(F)(F)F)co1 | CSc1ccc(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)o1 | BRD4 | 0 |
81,080,716 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(CNc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1)Nc1nccs1 | HSA | 0 |
862,844 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1ccc(Cl)c(N)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2cc(C)ccc2Cl)n1 | sEH | 0 |
185,669,659 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.Cl.NCCn1cccnc1=O | N=C(CCCN)Nc1nc(NCCn2cccnc2=O)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | HSA | 0 |
155,476,734 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCCN3CC4CCC3C4)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n1)CC2 | BRD4 | 0 |
152,917,548 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCC1(CO)CC=CC1 | Cc1ccc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cc1Br | BRD4 | 0 |
187,658,107 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCC1CCOCC12CCCC2 | COc1ccc(Nc2nc(NCC3CCOCC34CCCC4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1OC | HSA | 0 |
14,241,724 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC12CCC(CN)(C1)OC2.Cl | Nc1nc2ccc(Cl)cc2s1 | CC12CCC(CNc3nc(Nc4nc5ccc(Cl)cc5s4)nc(N4CCN(C(=O)OC(C)(C)C)C4C(=O)N[Dy])n3)(C1)OC2 | HSA | 0 |
66,436,602 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nccc(Cl)n1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2nccc(Cl)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
1,173,732 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CC(CN)C(C)O1 | Cc1nc(Cl)c(N)c(Cl)n1 | C#CC[C@@H](Nc1nc(NCC2CC(C)OC2C)nc(Nc2c(Cl)nc(C)nc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
176,619,846 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | CCOc1cc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
206,261,126 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCCC(=O)NCc1ccncc1 | Cc1cc(C)nc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)n1 | sEH | 0 |
7,830,014 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(C)(CCN)OC | Cl.Cn1cc(CN)c(Br)n1 | C=CCC[C@@H](Nc1nc(NCCC(C)(OC)OC)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | sEH | 0 |
103,357,657 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c(C)n1 | HSA | 0 |
214,278,948 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
28,431,288 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCC1(O)CC1 | CCOC(=O)c1cnc(Nc2nc(NCC3(O)CC3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cn1 | BRD4 | 0 |
246,904,187 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)C(C)O1 | sEH | 0 |
60,327,164 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)n1 | sEH | 0 |
22,612,388 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1cccnc1 | COc1ncccc1N | CCOc1cc(Nc2nc(NCc3cccnc3)nc(Nc3cccnc3OC)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
150,908,068 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 0 |
270,620,386 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(Nc3ccc(Cl)nc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 0 |
203,312,752 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1nc[nH]n1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2ncon2)nc(Nc2nc[nH]n2)n1 | HSA | 0 |
227,201,981 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCCCCF)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(C)s1 | sEH | 0 |
114,034,744 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@@H](Nc1nc(NCC2(CO)CCOC2)nc(Nc2nc3ccccc3s2)n1)C1CCCCC1 | HSA | 0 |
97,506,538 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCC(F)(F)C2CC2)n1 | HSA | 0 |
159,169,393 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
259,492,084 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1occc1N | Nc1nc(Cl)c2[nH]cnc2n1 | COC(=O)c1occc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
79,360,192 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3ccc(F)cn3)n2)CCCCC1 | HSA | 0 |
195,393,356 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3c(Cl)nc(C)nc3Cl)n2)ncn1 | sEH | 0 |
141,466,807 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 0 |
129,355,642 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCc3cc(=O)c(O)co3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cs1 | HSA | 0 |
133,073,528 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | CNC(=O)C(O)CNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | sEH | 0 |
200,817,966 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1ccc2c(c1)OCO2 | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 0 |
219,676,224 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(Nc3cnc(Cl)cc3C(=O)N[Dy])nc(Nc3nccn3C)n2)oc1C | BRD4 | 0 |
77,279,909 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2cn[nH]c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
27,597,682 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(N)ccc1Cl | Nc1ccc2nccnc2c1Br | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Nc3ccc4nccnc4c3Br)n2)c1 | HSA | 0 |
190,601,365 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCCc1coc2ccccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3coc4ccccc34)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(Cl)c1 | HSA | 0 |
89,610,159 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cccc(OC)c2F)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
177,591,706 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COc1ccc2nc(N)sc2c1 | C=C(C)COCCNc1nc(Nc2nc3ccc(OC)cc3s2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 0 |
127,360,099 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cccc3[nH]ccc23)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
30,354,611 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cn1cc(CN)cn1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cnn(C)c2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 0 |
267,153,163 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cccc(F)c2OC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
282,990,106 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 0 |
181,108,673 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Nc1ncnc2c1ncn2C1CCCCO1 | COc1ccc(C(CNc2nc(Nc3ccc(Br)cc3C(=O)N[Dy])nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)N2CCOCC2)cc1OC | sEH | 0 |
45,872,002 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CCC#CCN | CCC#CCNc1nc(NCC(CN(C)C)OCC)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 0 |
101,036,101 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)N1CCCC1 | HSA | 0 |
286,064,035 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC(O)c2ccncc2)n1 | HSA | 0 |
100,397,526 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CNC(=O)c1ccc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
104,399,288 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 0 |
181,681,416 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ncc(Cl)cc1Cl | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3ccc(Br)cc3C(=O)N[Dy])nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | BRD4 | 0 |
128,508,378 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2nc(Cl)ncc2Cl)n1 | BRD4 | 0 |
164,291,990 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | NCCc1ccncc1F | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCc3ccncc3F)nc(Nc3cc(F)ccn3)n2)c1 | sEH | 0 |
228,899,392 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cl.Nc1ccc(O)cc1Cl | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
33,658,213 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc2nsnc2c1 | COc1c(N)ncnc1Cl | COc1cc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3ncnc(Cl)c3OC)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
247,779,641 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | sEH | 0 |
7,628,459 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#Cc1ccc(N)cc1 | COc1cncc(N)n1 | C#Cc1ccc(Nc2nc(Nc3cncc(OC)n3)nc(N[C@H](CCC=C)C(=O)N[Dy])n2)cc1 | sEH | 0 |
68,931,063 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cnc(N)nc1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ncc(OC)cn3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)[C@H]1c1ccncc1 | BRD4 | 0 |
202,775,727 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1nc2ccccc2s1 | CCSC1CCC1(O)CNc1nc(Nc2nc3ccccc3s2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
112,343,083 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCCC(=O)NCc1ccccc1 | CCSCCNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
90,125,510 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | sEH | 0 |
94,232,661 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCC(=O)NCc2ccncc2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
228,303,566 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C1NC(=O)[C@H](CCCNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)N1 | sEH | 0 |
133,830,272 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)C(=O)N1 | sEH | 0 |
174,064,536 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])nc(Nc2c(F)cccc2F)n1 | BRD4 | 0 |
236,062,766 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCC2(CO)CCOC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
151,511,844 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1ccc2c(c1)OCO2 | CC1(F)CCN(CCNc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
119,773,408 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 0 |
105,060,536 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
283,604,730 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ncc(C#N)cc3C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)o1 | BRD4 | 0 |
235,136,470 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(Cl)nc1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2ccc(Cl)nc2)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
45,875,630 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCOCCCNc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | sEH | 0 |
198,249,300 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2ncc(Cl)cc2Cl)n1)c1ccco1 | BRD4 | 0 |
184,432,461 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1ccc(Cl)nc1Cl | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc(Cl)nc3Cl)n2)c1 | BRD4 | 0 |
83,662,479 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4scnc4c3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)CC1 | BRD4 | 0 |
99,926,672 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NC[C@@H]2CCC(=O)N2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
42,857,827 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(O)ccc1N | CSc1ncc(Nc2nc(Nc3ccc(O)cc3C)nc(Nc3cc(C)nn3-c3ccccc3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
229,682,295 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cnc(Cl)cc2Cl)n1 | BRD4 | 0 |
175,288,687 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])nc(Nc3ccc4nccnc4c3Br)n2)c(Cl)n1 | HSA | 0 |
254,404,949 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
264,937,345 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COC(=O)c1nccnc1Nc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
143,455,401 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2cc[nH]c(=O)c2)n1 | BRD4 | 0 |
276,465,207 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
10,833,306 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | CC1CCc2nc(CN)sc2C1 | C=CC[C@H](Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)C(=O)N[Dy] | BRD4 | 0 |
212,664,229 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC1(CNc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
64,139,901 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2[nH]ncc2c1 | Nc1cccc(F)n1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3cccc(F)n3)n2)cc1 | BRD4 | 0 |
173,296,281 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCCC3OCCC3(C)C)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | BRD4 | 0 |
154,665,191 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ncc(Cl)cc2Cl)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | sEH | 0 |
252,945,929 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COC(=O)c1cccc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | sEH | 0 |
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