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 |
|---|---|---|---|---|---|---|
174,726,567 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc2ncoc2c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
275,835,996 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cl.Cn1cc(CN)c(Br)n1 | COC(=O)c1scnc1Nc1nc(NCc2cn(C)nc2Br)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
196,700,287 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCCCCF)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | HSA | 0 |
151,620,909 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cccc(CN2CCCCC2)c1 | COC(=O)c1ccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
127,003,996 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
4,915,274 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1nn(C)c2ncc(CN)cc12.Cl | C#CC[C@H](Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | sEH | 0 |
290,243,819 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1nccn1-c1ncccc1CNc1nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
213,557,928 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | NCC(c1cccc(F)c1)N1CCOCC1 | C=CCSCCNc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 0 |
29,423,565 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CS(=O)(=O)NC(=O)CCN.Cl | C=C(Cl)CNc1nc(NCCC(=O)NS(C)(=O)=O)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | BRD4 | 0 |
252,013,800 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3nc(C)cc(C)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | BRD4 | 0 |
154,613,287 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
258,629,767 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cnc(N)cn1 | Nc1ccc2ncccc2c1 | Cc1cnc(Nc2nc(Nc3ccc4ncccc4c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cn1 | HSA | 0 |
130,755,249 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3ccc(C(C)=O)cc3F)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
211,234,716 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3ccc4c(c3)OCCCO4)n2)c1C(=O)O | BRD4 | 0 |
273,367,077 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3cccnc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1C | BRD4 | 0 |
156,278,544 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2nc3c(Br)cccc3s2)n1 | BRD4 | 0 |
7,728,537 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | COC(=O)c1cc(N)cc(O)c1 | C=CCC[C@@H](Nc1nc(Nc2cc(O)cc(C(=O)OC)c2)nc(Nc2cc(C(=O)OCC)ccc2O)n1)C(=O)N[Dy] | BRD4 | 0 |
289,606,220 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | sEH | 0 |
148,987,233 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Nc1ncns1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2ccccn2)nc(Nc2ncns2)n1 | BRD4 | 0 |
197,620,185 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2nc(Cl)ncc2C)n1 | BRD4 | 0 |
112,209,780 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | COC(=O)c1cc(N)cs1 | C#CCOc1cccc(CNc2nc(Nc3csc(C(=O)OC)c3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1 | BRD4 | 0 |
100,034,662 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc(Cl)cc2F)n1 | HSA | 0 |
94,402,185 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.Cl.NCC(=O)NCCN1CCOCC1 | N#Cc1ccccc1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
139,653,227 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Nc1nc(=O)[nH]cc1Br | COC(C)(CCNc1nc(Nc2nc(=O)[nH]cc2Br)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1)OC | sEH | 0 |
77,103,115 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3c(F)cccc3F)nc(NC3(C(=O)N[Dy])CCC3)n2)CC1=O | HSA | 0 |
240,672,327 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCC(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)CC1 | BRD4 | 0 |
124,168,188 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | BRD4 | 0 |
119,688,836 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
68,586,770 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | N#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3nc(-c4cccnc4)cs3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
205,797,358 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c(C)o1 | HSA | 0 |
66,560,221 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
132,954,720 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)(C)c1cc(N)n[nH]1 | CC(C)CC(C)(CNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
171,992,139 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
90,479,045 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | N#Cc1cc(F)ccc1N | CC(CNc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
29,593,062 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2ccc(F)c(C(=O)OC)c2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | BRD4 | 0 |
201,907,984 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccc(F)cc4C)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)ccc2n1 | HSA | 0 |
16,294,423 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1nc(Cl)ccc1Cl | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2nc(Cl)ccc2Cl)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
261,616,137 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCCS(=O)(=O)Nc1ccccc1 | CN1CC(CCNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
176,010,545 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
255,455,231 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1nccc2[nH]ccc12 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCc2nccc3[nH]ccc23)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
187,415,529 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc(C(C)=O)c3)n2)cn1 | BRD4 | 0 |
17,678,429 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(F)ccc1N | Cc1nn(C)c2ncc(CN)cc12.Cl | COc1cc(F)ccc1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 0 |
163,829,541 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCC(=O)Nc3ncccc3C)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)CC1 | BRD4 | 0 |
213,601,026 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CN(C)C1(CN)CCSC1 | CC(CNc1nc(NCC2(N(C)C)CCSC2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
170,327,354 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | NCC1CN2CCN1CC2 | Cc1cc(Nc2nc(NCC3CN4CCN3CC4)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)n(-c2ccccc2)n1 | sEH | 0 |
22,601,487 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1cccc(N2CCOCC2)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CCOc1cc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(NCc3ccc(OC)c(CN4CCOCC4)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
74,495,597 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.Nc1ccc(O)cc1Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc(O)cc3Cl)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1C | sEH | 0 |
250,094,471 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCCN3CCCS3(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n1)CC2 | sEH | 0 |
29,283,968 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1cccc2sc(N)nc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2nc3c(C)cccc3s2)n1 | sEH | 0 |
262,442,328 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3ccc4ncoc4c3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c1 | BRD4 | 0 |
101,270,765 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2nc(Cl)ccc2Cl)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
42,010,192 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1nc(Cl)c2[nH]cnc2n1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c1 | HSA | 0 |
117,530,117 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1cnccn1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2cnccn2)n1 | sEH | 0 |
57,802,863 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)S(N)(=O)=O.Cl | Nc1ccc(N2CCOCC2)cn1 | Cc1ccc(Nc2nc(NCC(C)S(N)(=O)=O)nc(Nc3ccc(N4CCOCC4)cn3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
25,117,322 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(CN)c1c(Cl)cccc1Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
169,919,476 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | HSA | 0 |
95,036,189 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CS(=O)(=O)CC1(CN)CCOCC1.Cl | COc1ccc(CNc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
143,942,384 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3(N(C)C)CCSC3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)[nH]n1 | sEH | 0 |
169,733,666 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cc(F)c(F)cc2Br)n1 | sEH | 0 |
146,428,197 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1nncn1CCCN.Cl | Cc1nccnc1Nc1nc(NCCCn2cnnc2C)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
16,064,055 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1cccc(C(F)(F)F)n1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
72,909,572 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CC(O)CCN | CC(O)CCNc1nc(Nc2cccnc2[N+](=O)[O-])nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
149,904,389 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1nnc(S)s1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3nnc(S)s3)n2)c(F)c1 | sEH | 0 |
29,153,850 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cccs2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | BRD4 | 0 |
173,406,810 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COC(=O)c1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
142,186,253 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1 | sEH | 0 |
240,207,923 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCC(=O)N[Dy])nc(NCc3n[nH]c(=O)n3C)n2)c1C | sEH | 0 |
76,116,616 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCC1C=CCC1 | O=C(N[Dy])C1(Nc2nc(NCC3C=CCC3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CC1 | HSA | 0 |
249,683,096 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COC(=O)c1cscc1Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
126,810,234 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCCC1CC2(CCC2)CO1 | Cc1nc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
230,912,156 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
25,265,494 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COC(CN)C1CCOC1 | Cc1nn(CCN)c(C)c1Cl | COC(CNc1nc(NCCn2nc(C)c(Cl)c2C)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
112,061,205 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 0 |
29,625,030 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cc1n[nH]c(N)c1C | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(CC(N)=O)OC)nc(Nc2[nH]nc(C)c2C)n1 | BRD4 | 0 |
19,965,863 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ncc1CN | Cl.NCCCN1C(=O)CCC1=O | CCC(C)C(Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCc2cnc(F)cc2C)n1)C(=O)N[Dy] | sEH | 0 |
175,104,763 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
267,728,798 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
60,237,533 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CS(=O)CC(O)CN.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NCC(O)CS(C)=O)n2)c1C(=O)N[Dy] | sEH | 0 |
37,411,307 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)n(-c2ccccc2)n1 | CS(=O)(=O)Nc1cccc(N)c1 | COc1ccc([C@H](Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3cc(C)nn3-c3ccccc3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
285,790,889 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1cc(C)nc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
152,528,190 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1ccc(N2CCOCC2=O)cc1 | C#Cc1cccc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | BRD4 | 0 |
162,281,406 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3cc(Br)cnc3C(=O)N[Dy])nc(Nc3nc(Cl)ccc3Cl)n2)n1 | BRD4 | 0 |
165,920,715 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1ccc(Br)c(F)n1 | CSSCCNc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
293,145,891 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
170,112,171 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
55,496,221 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2cnc(Cl)nc2)n1 | HSA | 0 |
202,512,782 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)C1 | sEH | 0 |
175,033,547 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1ccnc(-c2ccccc2)c1 | N#Cc1ccnc(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
203,719,857 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2nccnc2Br)n1)c1ccccc1F | BRD4 | 0 |
59,584,269 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCn1cnc2sccc2c1=O | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCC2CCC(C(F)F)CC2)n1 | BRD4 | 0 |
283,577,993 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | CC(O)CCN | CC(O)CCNc1nc(NCC(O)CS(C)=O)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
89,778,422 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nncn1CCCNc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
225,465,513 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
240,979,055 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.NCC(F)(F)CC1CC1 | COC(CNc1nc(NCC(F)(F)CC2CC2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
4,382,862 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | CN(C)C(=O)C1CCC(CN)O1.Cl | C#CC[C@H](Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2cccc(C(C)=O)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
193,351,868 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ncncc1Br | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnsc3)nc(Nc3ncncc3Br)n2)c(OC(F)(F)F)c1 | sEH | 0 |
178,984,185 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Cl.NCc1ccc[nH]c1=O | CS(=O)(=O)Nc1cccc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
243,073,757 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Cl.NCCC(=O)NCc1ccccc1 | CCOc1cc2c(cc1CNc1nc(NCCC(=O)NCc3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n1)OC(C)C2 | sEH | 0 |
19,697,427 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC#CCN | CN(C)C(=O)C1CCC(CN)O1.Cl | CCC#CCNc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
241,378,192 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCN2CCCS2(=O)=O)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
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