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 |
|---|---|---|---|---|---|---|
117,372,896 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2ccc3[nH]ccc3c2)n1 | sEH | 0 |
192,857,822 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1ccnc(Cl)c1 | C=CCSCCNc1nc(Nc2ccnc(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | sEH | 0 |
227,988,856 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1ccc2cc(Br)ccc2c1 | COc1cnc(CNc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cn1 | HSA | 0 |
243,104,174 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCc1cccs1 | CN1CCN(Cc2ccc(Nc3nc(NCc4cccs4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)cc2C(F)(F)F)CC1 | sEH | 0 |
41,917,035 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1nccc2[nH]ccc12 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
271,373,810 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1cnc(Cl)cc1N | CCN(CCCNc1nc(Nc2cc(Cl)ncc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)S(C)(=O)=O | sEH | 0 |
122,871,614 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)ccn3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
214,272,385 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2nccn2-c2ccccc2)nc(NCC2(CO)CC3C=CC2C3)n1 | HSA | 0 |
268,239,464 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCC12CC=CC(C1)OC2 | COc1c(F)cc(Nc2nc(NCC34CC=CC(C3)OC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1F | sEH | 0 |
157,528,156 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4ccc(CN5C(=O)CNC5=O)cc4)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
24,637,525 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCNC(=O)c1cccnc1 | CCc1cccc(Nc2nc(NCCNC(=O)c3cccnc3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)c1C(=O)N[Dy] | HSA | 0 |
226,383,485 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCC1CCCn2ccnc21 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCC4CCCn5ccnc54)nc(Nc4cc(Cl)ncn4)n3)nc2c1 | sEH | 0 |
12,481,285 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccc3ccccc3n2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
238,765,078 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(=O)c1cc(F)c(F)cc1N | Cl.NCc1noc(C2CCOCC2)n1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
220,990,290 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1cncc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3ccc(F)cc3F)n2)n1 | BRD4 | 0 |
53,509,918 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCOc1cc(N)ccn1 | NCc1nc(-c2ccsc2)no1 | CCOc1cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)ccn1 | HSA | 0 |
113,711,522 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCc1cccnc1 | Cc1cccnc1NC(=O)CCNc1nc(NCc2cccnc2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
181,984,539 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCc1cn2cc(Cl)ccc2n1 | CC(C)(CCC#N)CNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
205,455,594 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCCn2cnnn2)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1 | BRD4 | 0 |
205,058,261 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])nc(Nc3cccc(F)c3OC)n2)n[nH]1 | sEH | 0 |
69,050,411 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CN1CCN(C(=O)CN)CC1 | Cc1cccnc1NC(=O)CCNc1nc(NCC(=O)N2CCN(C)CC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
282,010,263 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CC(CN)N1CCC1 | CC(CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
144,896,864 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCC1CS(=O)(=O)c2ccccc21 | C#CCOc1cccc(CNc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
138,867,131 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2cncc(F)c2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1)Oc1ccccc1C | sEH | 0 |
163,467,115 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | HSA | 0 |
247,277,625 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nc2ccccc2[nH]1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ncc(F)cn2)nc(Nc2nc3ccccc3[nH]2)n1)N[Dy] | BRD4 | 0 |
160,046,783 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
263,619,431 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | CC(O)(CN)CN1CCOCC1 | CC(O)(CNc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1)CN1CCOCC1 | sEH | 0 |
67,752,649 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(C)(CCN)OC | CS(=O)(=O)NC(=O)CCN.Cl | COC(C)(CCNc1nc(NCCC(=O)NS(C)(=O)=O)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1)OC | HSA | 0 |
78,832,624 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cc1conc1CN | Cc1ccc(C#N)cc1Nc1nc(NCc2nocc2C)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
84,792,470 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1cccc(CNc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1 | sEH | 0 |
192,224,586 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCCN3CCNC(=O)C3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)s1 | BRD4 | 0 |
181,203,961 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cn1nnc(N)n1 | Cc1cc(CNc2nc(Nc3nnn(C)n3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
222,442,716 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1ccc(CN)n1C | COC(=O)c1cccc(Nc2nc(NCc3ccc(C)n3C)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)n1 | BRD4 | 0 |
35,110,768 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1cc(N)cc(OC)c1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cc(OC)cc(OC)c2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
165,846,840 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(OC)cc(OC)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
169,232,687 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCCC(=O)NCc1ccncc1 | Cc1cc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)ccc1O | sEH | 0 |
231,203,734 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1[nH]c(=O)ncc1F | COc1c(F)cccc1Nc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 0 |
191,843,597 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc(N)cc(Cl)c1 | CCC(CNc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)Oc1ccccc1C | sEH | 0 |
257,964,296 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)o1 | sEH | 0 |
99,715,432 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cl.NCC(=O)NC1CCC1 | O=C1CC(CNc2nc(NCC(=O)NC3CCC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)CN1 | HSA | 0 |
239,682,150 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1nccc(-c2cccnc2)n1 | C#CCOc1cccc(CNc2nc(NCC(=O)N[Dy])nc(Nc3nccc(-c4cccnc4)n3)n2)c1 | BRD4 | 0 |
175,872,815 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC1(O)CCCC1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2(O)CCCC2)n1 | sEH | 0 |
187,521,890 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cc1cc(N)ncn1 | CCSC1CCC1(O)CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(C)ncn2)n1 | sEH | 0 |
215,044,208 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | NCCC1CCOC1 | Cc1ccnc(Cl)c1Nc1nc(NCCC2CCOC2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | sEH | 0 |
264,997,968 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CC(C)(C)c1ccc(O)c(N)c1 | COc1ccc(CNc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1C#N | BRD4 | 0 |
101,354,914 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1cnc(Cl)nc1 | CC(C)(C)c1nnc(CNc2nc(Nc3cnc(Cl)nc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)s1 | HSA | 0 |
177,587,902 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCc1cccs1 | C#Cc1ccc(Nc2nc(NCc3cccs3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
252,636,727 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCC1CCC2CC2C1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc3cnccc3c2)n1)N[Dy] | HSA | 0 |
150,488,050 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4ccccc4CN(C)Cc4ccco4)nc(Nc4c(F)ccc(Br)c4C(=O)N[Dy])n3)n2n1 | HSA | 0 |
49,017,350 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncncc1Br | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(Nc2ncncc2Br)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
35,937,944 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1nccnc1Br | Cl.NCCOC1CCS(=O)(=O)C1 | COc1ccc(C[C@H](Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3nccnc3Br)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
89,915,241 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2CC2)nc(NCc2ccccc2CN2CCCC2=O)n1 | BRD4 | 0 |
52,380,210 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(NCc2cc(=O)nc[nH]2)n1 | BRD4 | 0 |
235,689,819 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1cc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
147,308,153 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.NCc1cscc1C(F)(F)F | COc1c(F)ccc(F)c1CNc1nc(NCc2cscc2C(F)(F)F)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | sEH | 0 |
118,835,824 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC(CC)(CC)OC)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
69,848,944 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCON(C)C(=O)CN.Cl | Cl.NCCCNC(=O)c1ccc(F)cc1 | CCON(C)C(=O)CNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | HSA | 0 |
76,677,345 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NCC(F)(F)C(F)(F)F | Cc1cccnc1NC(=O)CCNc1nc(NCC(F)(F)C(F)(F)F)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
31,325,839 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCc1ccccn1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCc3ccccn3)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
206,469,245 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCCNC(=O)C4CCC4)nc(NCC45CC6CC(CC(C6)C4)C5)n3)ccc2c1 | sEH | 0 |
262,361,465 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
155,311,605 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CC(CN)S(N)(=O)=O.Cl | CC(CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)S(N)(=O)=O | BRD4 | 0 |
47,289,607 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2nccnc2C)n1 | HSA | 0 |
123,454,775 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1cc(CNc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
183,096,831 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC(C)(O)CN3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c(Cl)n1 | BRD4 | 0 |
219,859,738 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2cc(F)ccn2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 0 |
46,117,593 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CC1(C)CCOC1CCN | Cc1cc(Nc2nc(NCCC3OCCC3(C)C)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)ccc1Cl | BRD4 | 0 |
92,232,316 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C1CSC(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)=N1 | HSA | 0 |
72,285,959 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)on1 | sEH | 0 |
48,947,940 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccncc1[N+](=O)[O-] | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccncc2[N+](=O)[O-])nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
84,321,697 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | N#Cc1cccnc1N | Cc1ncc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ncccc3C#N)n2)cc1Br | HSA | 0 |
87,185,880 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
145,925,952 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | BRD4 | 0 |
292,867,834 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 0 |
206,514,901 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCCC[C@@H]4NC(=O)NC4=O)nc(Nc4ccc5cc(C(=O)N[Dy])ccc5c4)n3)sc2C1 | HSA | 0 |
249,074,322 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3cc(O)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(Cl)n1 | BRD4 | 0 |
94,936,228 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cccc(CN5CCN(C)CC5)c4)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)cc12 | HSA | 0 |
26,258,198 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1csc(N)n1 | Cl.Cl.NCCCN1CCNC(=O)C1 | CCOC(=O)c1csc(Nc2nc(NCCCN3CCNC(=O)C3)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)n1 | sEH | 0 |
274,825,979 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1cccc(N)c1F | COc1c(N)cccc1F | COc1cccc(Nc2nc(Nc3cccc(F)c3OC)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c1F | sEH | 0 |
284,897,812 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCC(F)(F)C(F)(F)F)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
218,810,392 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4ccc(F)cc4F)n3)c2cc1OC | HSA | 0 |
119,269,525 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3nnc4n3CCOCC4)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)CCC1 | HSA | 0 |
288,649,083 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | NCc1ccsc1Br | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2ccsc2Br)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | BRD4 | 0 |
159,780,999 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)c1 | BRD4 | 0 |
283,993,831 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCC2(CO)CC3C=CC2C3)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
32,544,902 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1ccc2c(c1)C(O)CCC2 | Cc1ccc(F)c(N)c1 | COc1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3cc(C)ccc3F)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
26,260,018 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | Cl.Cl.NCc1ncc[nH]1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ncc[nH]2)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | HSA | 0 |
51,336,715 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCSC1CCC1(O)CN | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CCSC1CCC1(O)CNc1nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
203,620,509 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
259,478,746 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1ccc(N)cc1OC | Cl.NCc1noc2ccc(F)cc12 | COC(=O)c1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1OC | HSA | 0 |
235,867,104 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CCOCCCN | CCOCCCNc1nc(NCC(=O)N2CCCO2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
183,525,355 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)CC1 | HSA | 0 |
170,947,439 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCCn1cccnc1=O | O=C1CCC(N2Cc3c(Nc4nc(NCCn5cccnc5=O)nc(Nc5cc(Cl)nc(C(=O)N[Dy])c5Cl)n4)cccc3C2=O)C(=O)N1 | sEH | 0 |
215,226,054 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 0 |
282,551,759 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(Nc2nc(NCCNC(=O)NC(C)C)nc(N3CSC[C@H]3C(=O)N[Dy])n2)on1 | sEH | 0 |
276,497,882 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ccc(N2CCOCC2)cn1 | O=C(C[C@H]1CCCN1c1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2cc(Cl)ncn2)n1)N[Dy] | sEH | 0 |
19,107,809 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CCCC1(F)F | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCC3CCCC3(F)F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)o1 | sEH | 0 |
8,086,868 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC(=O)Nc1nccs1 | COC1(OC)CC(CN)C1 | C=CCC[C@@H](Nc1nc(NCC(=O)Nc2nccs2)nc(NCC2CC(OC)(OC)C2)n1)C(=O)N[Dy] | sEH | 0 |
57,444,420 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1ccc(C[C@H](Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
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