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 |
|---|---|---|---|---|---|---|
34,731,467 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CNCC2 | Cc1ccc(F)c(N)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(C)ccc3F)n2)c1 | sEH | 0 |
57,205,524 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1(F)CCOC1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1ccc(C[C@H](Nc2nc(NCC3(F)CCOC3)nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
160,700,548 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC3(F)CCCCC3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
179,122,270 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCc1ccon1 | Cc1nnc(Nc2nc(NCc3ccon3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
140,648,688 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cc1nnc(N)s1 | CCOC(=O)c1cncnc1Nc1nc(Nc2nnc(C)s2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 0 |
42,159,946 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC(=O)NC1CCCC1 | NCc1cn2cccc(F)c2n1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)NC3CCCC3)nc(NCc3cn4cccc(F)c4n3)n2)c1 | HSA | 0 |
41,236,405 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | HSA | 0 |
103,399,655 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(Nc4cccc5cnccc45)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)cc2F)CC1 | sEH | 0 |
70,593,607 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(F)c(F)c(F)c1 | Cl.NCC1CC12CCOCC2 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3CC34CCOCC4)nc(Nc3cc(F)c(F)c(F)c3)n2)c1 | HSA | 0 |
57,951,520 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(CN)C1CCOC1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | COC(CNc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
98,560,250 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ncc(Cl)cc1F | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cnsc2)nc(Nc2ncc(Cl)cc2F)n1 | sEH | 0 |
217,447,713 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3cccnc3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
141,297,757 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | HSA | 0 |
11,194,709 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ncc(N)cn1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COc1ncc(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
185,361,485 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCCC(=O)N4CCN(C)CC4)nc(Nc4ccc(C(=O)N[Dy])c(F)c4)n3)sc2C1 | sEH | 0 |
29,729,839 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCC(O)CS(C)=O)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)c(C)n1 | HSA | 0 |
30,641,507 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CN(C)c1cccnc1CN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2ncccc2N(C)C)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
32,832,074 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1cc(C(F)(F)F)cnc1Cl | COc1cc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
96,303,583 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1nc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
38,195,142 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.Cl.NCC#Cc1cccnc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC#Cc2cccnc2)nc(NCC(C)(O)CN2CCOCC2)n1 | BRD4 | 0 |
217,355,095 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cl.NCC1OCCc2ccsc21 | NC(=O)C(F)(F)CNc1nc(NCC2OCCc3ccsc32)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
115,778,822 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | CN(C)C1(CN)CCSC1 | COc1ncccc1Nc1nc(NCC2(N(C)C)CCSC2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | sEH | 0 |
31,458,898 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc2c(c1)CCC2=O | Nc1cc(Br)ccn1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3cc(Br)ccn3)n2)cn1 | HSA | 0 |
83,318,110 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc(C5CCOC5)[nH]4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2[nH]1 | HSA | 0 |
71,747,967 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc(N2CCOCC2)cn1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(CC[C@H](Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
287,396,060 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ccc2c(c1)OCO2 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(Nc2ccc3c(c2)OCO3)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
195,497,214 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cc4c(s3)CCSC4)n2)cn1 | BRD4 | 0 |
170,144,041 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1OC | HSA | 0 |
133,081,167 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
51,480,648 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(OC)c(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1ccc(OC)c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
38,488,780 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1cccc(C(=O)N[Dy])c1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cc(C)cc(Cl)c2)n1 | HSA | 0 |
259,479,495 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1ccc(N)cc1OC | Nc1cnc(Cl)c(Cl)c1 | COC(=O)c1ccc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1OC | BRD4 | 0 |
153,798,395 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(C(=O)OC)c(OC)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
203,187 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | COC(=O)c1scnc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ncsc2C(=O)OC)nc(Nc2ncsc2C(=O)OC)n1 | BRD4 | 0 |
111,042,308 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | NCCC(O)C1CCCC1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCC(O)C3CCCC3)nc(Nc3ccncc3Cl)n2)C1 | sEH | 0 |
145,438,085 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Nc1nccc(Cl)n1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCC(=O)N2CCCO2)nc(Nc2nccc(Cl)n2)n1 | sEH | 0 |
223,954,049 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1nnc(S)s1 | O=C(NCCNc1nc(Nc2nnc(S)s2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)c1ccc(Cl)cc1 | sEH | 0 |
183,638,190 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | BRD4 | 0 |
283,207,615 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
104,831,665 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
181,115,089 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1cc(N)cc(Cl)c1 | COc1ccc(Cl)c(Nc2nc(Nc3cc(C)cc(Cl)c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
139,594,502 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
280,865,712 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])nc(N4CCC[C@H]4C(=O)N[Dy])n3)cc21 | BRD4 | 0 |
101,702,607 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCc1ccsc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccsc2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
123,701,354 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
95,880,986 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | CCOC(=O)c1c[nH]nc1N | C=CCNC(=O)CNc1nc(Nc2n[nH]cc2C(=O)OCC)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
52,027,969 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1ccccn1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1cc(C)c(Nc2nc(NCc3ccccn3)nc(NCC3CCCC4(CCC4)C3O)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
166,961,949 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCc1nc2c(s1)CCCC2 | COc1ccc(O)c(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | BRD4 | 0 |
156,064,062 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Cc1ccsc1CN | COc1ccc(Nc2nc(NCc3sccc3C)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
188,819,702 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nccc(=O)[nH]1 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nccc(=O)[nH]4)nc(Nc4ccc(C(=O)N[Dy])cc4C(F)(F)F)n3)ccc12 | sEH | 0 |
111,959,561 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c(Cl)c1 | sEH | 0 |
162,048,155 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCc4ccc5[nH]ccc5c4)nc(Nc4cc(Br)cnc4C(=O)N[Dy])n3)ccc2N1 | sEH | 0 |
280,978,180 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cccc(OC(F)F)c2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
155,405,458 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COc1ccc(N)cn1 | COc1ccc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
281,568,956 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
11,075,085 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cc(N)cs1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2csc(C(=O)OC)c2)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
2,159,233 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc2cccnc12 | NCc1cnc(-c2ccccc2)o1 | C#CC[C@@H](Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2nccc3cccnc23)n1)C(=O)N[Dy] | HSA | 0 |
178,615,077 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | BRD4 | 0 |
285,984,842 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC(=O)N2CCCO2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 0 |
248,807,585 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc2cnccc2c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc4cnccc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1C | sEH | 0 |
20,382,354 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCCCN1CCCC1 | Nc1nc[nH]n1 | CCC(C)C(Nc1nc(NCCCCN2CCCC2)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | BRD4 | 0 |
236,446,883 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 0 |
90,307,908 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | BRD4 | 0 |
140,795,066 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COc1ccc(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)c(C)c1OC | sEH | 0 |
95,650,529 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 0 |
272,537,664 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | NCc1cnc(-c2ccccc2)o1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
15,875,302 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1(Cc2ccccc2)CC1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3(Cc4ccccc4)CC3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
16,992,304 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccnc(C(N)=O)c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4ccnc(C(N)=O)c4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)(C1)OC2 | HSA | 0 |
138,812,279 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1ccc(Br)c(F)n1 | Cc1sc(CCNc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)nc1-c1ccccc1 | sEH | 0 |
30,144,031 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | NCc1cccnc1OC(F)F | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cccnc2OC(F)F)nc(NCC(O)COc2ccccc2Br)n1 | HSA | 0 |
237,224,507 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1ccc2[nH]ccc2c1 | NCC1CCN(c2ccncc2)CC1 | O=C(CC(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCC2CCN(c3ccncc3)CC2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
159,564,921 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)c1 | BRD4 | 0 |
144,829,904 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2cncc(Cl)n2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
17,244,647 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
235,230,905 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccc2cnccc12 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])C1CN(c2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3cccc4cnccc34)n2)C1 | sEH | 0 |
172,187,349 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | CN(CCN)C1CCOCC1 | CC(CNc1nc(NCCN(C)C2CCOCC2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
186,113,108 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3ccc(Cl)nc3Cl)n2)cc1F | sEH | 0 |
257,642,285 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
204,521,298 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])c1cc(Nc2nc(NCCc3coc4ccccc34)nc(NCC3CCC(C(F)F)CC3)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
175,131,814 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Nc1ccc2c(c1)OCO2 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc3c(c2)OCO3)n1 | HSA | 0 |
187,314,237 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2ccncn2)n1 | BRD4 | 0 |
124,485,930 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ncc(OC)cn2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
180,230,003 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)n1 | sEH | 0 |
148,206,869 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
270,589,387 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cl.NCC(F)(F)C(N)=O | Cc1ccc2cccc(Nc3nc(NCC(F)(F)C(N)=O)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)c2n1 | HSA | 0 |
202,669,729 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1ncc(Cl)nc1Cl | CC(=O)c1cccc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ncc(Cl)nc3Cl)n2)c1 | HSA | 0 |
188,319,055 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | HSA | 0 |
164,101,474 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.NCCOCC(F)F | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCOCC(F)F)nc(Nc3ncns3)n2)c1 | HSA | 0 |
270,311,408 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CC(O)CCN | CCOc1cc(Nc2nc(NCCC(C)O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccn1 | sEH | 0 |
79,637,196 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | NCCOc1cccnc1 | CCOC(=O)c1cccnc1Nc1nc(NCCOc2cccnc2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | BRD4 | 0 |
191,071,148 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ncc([N+](=O)[O-])cn1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1C | sEH | 0 |
98,479,193 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1nc(CNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
58,060,502 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)CCCCN | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(Nc2nc(NCCCCS(C)=O)nc(NCc3cnc(-c4ccccc4)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
187,817,993 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1[nH]c(=O)ncc1F | Cc1cnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3[nH]c(=O)ncc3F)n2)cn1 | sEH | 0 |
203,698,612 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2F)n1 | HSA | 0 |
72,587,648 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | sEH | 0 |
152,236,406 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
215,241,712 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1 | HSA | 0 |
21,578,966 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | CC(CN)S(C)=O | CCCCC(Nc1nc(NCC(C)S(C)=O)nc(Nc2ccc(-c3cnco3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
128,857,994 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cc1C | sEH | 0 |
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