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 |
|---|---|---|---|---|---|---|
100,583,091 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1nc2ccc(Cl)cc2s1 | Cc1cc(F)ccc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
146,176,129 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CC1CC(CN)C(C)O1 | COC(=O)c1cnc(Nc2nc(NCC3CC(C)OC3C)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
102,107,025 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | NCC1(CO)CC=CC1 | O=C1CC[C@@H](CNc2nc(NCC3(CO)CC=CC3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)N1 | BRD4 | 0 |
248,404,738 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cn1nccc1N | C=C(C)COCCNc1nc(Nc2ccnn2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
164,557,556 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | N#Cc1cccnc1N | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)nc(Nc4ncccc4C#N)n3)[C@H](O)C2)[nH]1 | sEH | 0 |
67,243,935 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | N#Cc1ccc(C[C@H](Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3nc4ccccc4c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
5,381,452 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncc(Cl)n1 | Cc1ccc(CN)c(Cl)n1 | C#CC[C@H](Nc1nc(NCc2ccc(C)nc2Cl)nc(Nc2cncc(Cl)n2)n1)C(=O)N[Dy] | HSA | 0 |
290,074,291 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CC(C)NC(=O)NCCN.Cl.Cl | COc1ccc(O)c(Nc2nc(NCCNC(=O)NC(C)C)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
130,703,711 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)OC | sEH | 0 |
44,576,761 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | NCc1nc2ccccc2s1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
291,750,831 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1COCCN1c1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2cc(Cl)cnc2Cl)n1 | BRD4 | 0 |
163,074,899 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NC/C=C/Br | O=C(O)c1cc(Nc2nc(NC/C=C/Br)nc(NCC3(OCCO)CCC3)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
259,347,335 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | sEH | 0 |
228,750,828 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ncc(Cl)c(Cl)n4)nc(Nc4nc5ncc(CNc6ccc(C(=O)N[Dy])cc6)nc5c(=O)[nH]4)n3)cc12 | BRD4 | 0 |
201,079,219 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nc(Br)cn2ccnc12 | O=C(NCCNc1nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)nc(Nc2nc(Br)cn3ccnc23)n1)c1ccn[nH]1 | HSA | 0 |
66,558 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC(C)(O)CN2CCOCC2)n1 | BRD4 | 0 |
7,555,334 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)c(Cl)c1 | Cl.NCc1cc(Br)no1 | C=CCC(Nc1nc(NCc2cc(Br)no2)nc(Nc2cnc(Cl)c(Cl)c2)n1)C(=O)N[Dy] | sEH | 0 |
192,169,322 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CN(C)c1cccnc1CN | Cc1cnc(CCNc2nc(NCc3ncccc3N(C)C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)s1 | sEH | 0 |
91,401,678 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cccc(N3CCCC3)c2)n1 | BRD4 | 0 |
66,750,760 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cnc(N)cn1 | NCc1cc(F)cc(F)c1 | COc1cnc(Nc2nc(NCc3cc(F)cc(F)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
19,186,611 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nc2ccccc2o1 | Cl.NCCOc1ccc(F)c(F)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2nc3ccccc3o2)n1)C(=O)N[Dy] | BRD4 | 0 |
118,644,529 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | NCc1cn2cccc(F)c2n1 | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5cn6cccc(F)c6n5)nc(N[C@H](Cc5cc(F)cc(F)c5)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | HSA | 0 |
106,953,253 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | COC(=O)c1ccnc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
213,660,647 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cc1csc(N)n1 | CCON(C)C(=O)CNc1nc(Nc2nc(C)cs2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
273,567,503 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCOC(=O)c1cncnc1N | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
179,694,648 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3cnc(Cl)nc3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 0 |
166,251,626 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3cnc(Cl)s3)nc(NCC3CS(=O)(=O)c4ccccc43)n2)c1 | sEH | 0 |
133,988,613 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3nccnc3Cl)n2)c(Br)c1 | BRD4 | 0 |
119,029,033 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CC1CC(CN)C(C)O1 | COc1ccccc1OCCCCNc1nc(NCC2CC(C)OC2C)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
209,363,142 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | N#Cc1ccc2nc(N)sc2c1 | COC(=O)c1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nc4ccc(C#N)cc4s3)n2)cs1 | BRD4 | 0 |
231,420,117 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCC1CCC(F)(F)CC1 | Cc1sc(CCNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)nc1-c1ccccc1 | BRD4 | 0 |
139,954,205 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | sEH | 0 |
44,554,432 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(-n2cncn2)c1 | Cl.NCCc1ccno1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCc2ccno2)nc(Nc2cccc(-n3cncn3)c2)n1)C(=O)N[Dy] | HSA | 0 |
110,742,552 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1cc(Cl)nnc1Cl | N#Cc1ccc(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc1C(F)(F)F | BRD4 | 0 |
291,378,842 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2cn3cc(Br)ccc3n2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | sEH | 0 |
8,345,321 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1nnc(N)o1 | C=CCC[C@@H](Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2nnc(C(=O)OCC)o2)n1)C(=O)N[Dy] | sEH | 0 |
142,241,262 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(NCCNc1nc(Nc2n[nH]c3cc(Cl)ccc23)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)c1ccn[nH]1 | BRD4 | 0 |
282,597,714 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | NCc1cccs1 | Cc1cnc(Cl)nc1Nc1nc(NCc2cccs2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
63,312,811 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCON(CC)C(=O)CN.Cl | Cl.NCC1CCC2(CCC2)CO1 | CCON(CC)C(=O)CNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
287,110,946 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC3Cc4ccccc4C3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
22,069,689 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1cccc(N)c1F | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CCOc1cc(Nc2nc(Nc3cccc(OC)c3F)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
210,376,047 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC1(C)CC(CN)C(C)(C)O1 | CCOC(=O)c1cnc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1 | BRD4 | 0 |
128,576,339 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCCc1ccno1 | CC(=O)c1ccc(Nc2nc(NCCc3ccno3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c(F)c1 | sEH | 0 |
159,340,289 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | NCCC(=O)N1CCN(c2ccccn2)CC1 | COc1cccc(F)c1CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
68,533,445 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc(N2CCOCC2)c1 | Nc1ncnc(Cl)c1Cl | N#Cc1ccc(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3ncnc(Cl)c3Cl)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
241,223,257 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1ccc(O)cc1C(F)(F)F | Cc1sc(CCNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
35,753,796 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc(CC2COC(=O)N2)cc1 | NCC1CS(=O)(=O)c2ccccc21 | COc1ccc(C[C@H](Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3ccc(CC4COC(=O)N4)cc3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
222,119,984 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCc1cnc(Cl)s1 | O=C1CCc2cc(Nc3nc(NCc4cnc(Cl)s4)nc(Nc4cnccc4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
1,399,980 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ncc(Cl)nc1Cl | C#CC[C@@H](Nc1nc(NCC2CCCC2NS(C)(=O)=O)nc(Nc2ncc(Cl)nc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
224,988,300 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC2C=CCC2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
295,092,965 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cn1 | Cl.Cl.NCC#Cc1cccnc1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCC#Cc2cccnc2)nc(Nc2ccc(O)cn2)n1)C(=O)N[Dy] | sEH | 0 |
209,093,572 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2cccnc2F)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)NC1CCC1 | HSA | 0 |
21,332,955 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | Nc1[nH]c(=O)ncc1F | CCCCC(Nc1nc(NC[C@@H]2CCCO2)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
211,285,701 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3cn[nH]c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)C(C)(C)O1 | BRD4 | 0 |
74,884,250 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3c[nH]c4ccccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
54,957,125 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 0 |
154,340,469 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
108,466,410 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ccc2nsnc2c1 | O=C(NCCNc1nc(Nc2ccc3nsnc3c2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)c1ccn[nH]1 | BRD4 | 0 |
103,564,695 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC3CC(C)(C)NC3=O)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
285,638,020 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | COC(=O)c1cscc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
187,923,510 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3nnn(C)c3C(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)nn1 | BRD4 | 0 |
151,946,514 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCc2ccc[nH]c2=O)n1 | BRD4 | 0 |
5,048,095 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccnc1N | COC(=O)c1cc(OC)c(OC)cc1N | C#CC[C@H](Nc1nc(Nc2cc(OC)c(OC)cc2C(=O)OC)nc(Nc2nccn2C)n1)C(=O)N[Dy] | HSA | 0 |
152,105,113 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | HSA | 0 |
192,065,300 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | C=CCOCCN | C=CCOCCNc1nc(NCC(O)CS(C)=O)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 0 |
86,486,134 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | NCc1ccnc(-n2cncn2)c1 | Cc1cnc(Cl)nc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
80,644,480 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cc1cc(=O)oc2cc(N)ccc12 | CC(=O)c1cccc(Nc2nc(Nc3ccc4c(C)cc(=O)oc4c3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | HSA | 0 |
162,966,433 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)[nH]1 | HSA | 0 |
69,722,586 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nnc(S)s1 | Nc1cc(=O)[nH]c(=S)[nH]1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3nnc(S)s3)n2)cc1 | BRD4 | 0 |
263,296,740 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCC2(N3CCOCC3)CC2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 0 |
118,967,441 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cl.NCC1CCCOC1 | COCCNC(=O)CNc1nc(NCC2CCCOC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
51,029,498 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCC1CCCn2ccnc21 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ccc(F)cc2F)n1 | sEH | 0 |
225,418,874 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2nc(Cl)ccc2C(=O)N[Dy])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | sEH | 0 |
69,813,764 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCC1CC12CCOCC2 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CC34CCOCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)CC(C)O1 | sEH | 0 |
3,020,298 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c2c(cc3c1CCC3)CCC2 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | C#CC[C@@](C)(Nc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy] | BRD4 | 0 |
5,715,046 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.NCCNC(=O)c1ccccc1F | C=CCC(CC=C)(Nc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
180,674,805 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3ccc(F)cc3CO)n2)ccc1Br | BRD4 | 0 |
72,941,220 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
85,426,767 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1Cl | BRD4 | 0 |
139,399,110 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
161,440,489 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CC1(CN)CCC2(CC1)OCCO2 | COC(=O)c1scnc1Nc1nc(NCC2(C)CCC3(CC2)OCCO3)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
273,379,975 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2ccncn2)n1)N[Dy] | HSA | 0 |
276,027,020 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1ccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
291,613,568 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NC2=NC(=O)CS2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
146,689 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | COC(=O)c1nc(N)sc1Br | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(Nc2nc(C(=O)OC)c(Br)s2)n1 | HSA | 0 |
123,410,711 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2CCCC2NS(C)(=O)=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
133,314,202 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CC(C)(C)c1cc(N)n[nH]1 | Cc1cccc(OCCCNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)c1C | HSA | 0 |
284,346,054 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1nc[nH]n1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(Nc2nc[nH]n2)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
283,412,742 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)cnc1Br | BRD4 | 0 |
73,698,562 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(Nc2ccc(Cl)c(C#N)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
29,589,632 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cn1nnc(N)n1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3nnn(C)n3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)c1 | sEH | 0 |
107,667,572 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
31,360,685 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(Cl)ccn1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cc(Cl)ccn3)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
83,656,546 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(Cl)ncn4)n3)cc2F)CC1 | HSA | 0 |
62,015,618 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCc1cccnc1OC(F)F | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 0 |
160,343,004 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | NCc1cccc(N2CCOCC2)c1 | COC(=O)c1cnc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
95,772,952 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ncc[nH]c2=O)nc(Nc2cccc3cnccc23)n1 | HSA | 0 |
78,673,109 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCc1noc2ccc(F)cc12 | COCc1ccccc1CNc1nc(NCc2noc3ccc(F)cc23)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
93,677,155 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2nc3ccccc3s2)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
272,172,172 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(Nc2ccc(Cl)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)C1CCCOC1 | HSA | 0 |
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