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 |
|---|---|---|---|---|---|---|
12,553,245 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC2(CCC2)C1O | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
35,667,247 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | NCc1cc(F)cc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1ccc(C[C@H](Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
208,768,820 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(O)ccn3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
141,869,819 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1nnc(S)s1 | COc1cc(CNc2nc(Nc3nnc(S)s3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c(Br)cn1 | sEH | 0 |
187,355,133 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3ncc(Cl)cc3Cl)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
77,836,056 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCCc2nccn2C(F)F)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
6,273,825 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1 | Nc1ccsc1.O=C(O)C(=O)O | C=CCC(CC=C)(Nc1nc(NCc2cccnc2)nc(Nc2ccsc2)n1)C(=O)N[Dy] | BRD4 | 0 |
162,139,873 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | HSA | 0 |
270,512,815 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CC(C)(C)c1cc(N)n[nH]1 | CSc1ccc(CNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)o1 | HSA | 0 |
249,061,371 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1)N[Dy] | BRD4 | 0 |
218,012,994 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1ccc([N+](=O)[O-])c(N)n1 | CCOC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2nc(C)ccc2[N+](=O)[O-])n1)CN(C)C | BRD4 | 0 |
284,070,178 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(C)[nH]1 | HSA | 0 |
61,653,245 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 0 |
146,645,106 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2cocn2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
178,844,325 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cc1cc(N)cnc1Br | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cnc(Br)c(C)c2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 0 |
181,182,475 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cncc(Br)c4C)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 0 |
186,482,054 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCc1nc2c(s1)CCCC2 | COC(=O)c1cc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)ccc1F | sEH | 0 |
135,135,031 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CN1CCN(C(=O)CN)CC1 | CC(C)Cn1cnc2c(Nc3nc(NCC(=O)N4CCN(C)CC4)nc(Nc4c(Br)cccc4C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 0 |
266,516,095 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3c(ccn3C)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
167,854,968 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCCN2CCC(C)(F)C2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
164,853,763 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cc(O)cc(C)c1N | Cc1cc(C)c(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3c(C)cc(O)cc3C)n2)c([N+](=O)[O-])c1 | HSA | 0 |
59,203,159 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1ncnc(=O)[nH]1 | Cc1cc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | HSA | 0 |
152,518,575 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2nncs2)n1 | BRD4 | 0 |
283,131,116 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc(C(F)(F)F)cnc1Cl | O=C1NCc2cc(Nc3nc(Nc4cc(C(F)(F)F)cnc4Cl)nc(N4CSC[C@H]4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
227,538,920 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ncc(F)cc4[N+](=O)[O-])n3)sc2c1 | sEH | 0 |
179,563,035 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2[nH]c(=O)ncc2F)n1 | BRD4 | 0 |
30,396,464 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)n1 | sEH | 0 |
223,613,327 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cc1nnsc1CN | COc1ccc(Nc2nc(NCc3snnc3C)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)cn1 | sEH | 0 |
235,971,974 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 0 |
9,617,071 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1ccc(N)cc1C | C=CC[C@@H](Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(C(=O)OC)c(C)c2)n1)C(=O)N[Dy] | HSA | 0 |
57,479,943 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1nnc(CCCN)s1.Cl | Cc1ccc(C[C@H](Nc2nc(NCCCc3nnc(C)s3)nc(NCc3cccnc3N3CCC(C(N)=O)CC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
75,216,750 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC(=O)NCc1ccncc1 | CC(C)(CCC#N)CNc1nc(NCC(=O)NCc2ccncc2)nc(NC2(C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
101,623,422 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | NCC1CN2CCN1CC2 | CS(=O)(=O)NC(=O)CCNc1nc(NCC2CN3CCN2CC3)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
130,011,394 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cl.Cl.NCc1ncccc1F | Cc1cc(Nc2nc(NCc3ncccc3F)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
12,763,428 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC[C@@H](O)C1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
75,804,856 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCCc2ccno2)nc(NC2(C(=O)N[Dy])CC2)n1 | HSA | 0 |
28,420,713 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(CN)C1CCCOC1 | CCN(CCCNc1nc(NCC(OC)C2CCCOC2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1)S(C)(=O)=O | BRD4 | 0 |
19,723,131 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | Cc1cccc(N)c1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(C)c2Cl)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
73,345,662 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc(CNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
126,614,737 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Nc1cncnc1 | COc1cc(C)c(Nc2nc(Nc3cncnc3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cn1 | HSA | 0 |
97,375,907 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1ccncc1Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
228,904,078 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CN1CCN(Cc2ccccc2N)CC1 | CCOC(CNc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
133,917,213 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c(Br)c1 | BRD4 | 0 |
69,430,792 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NC[C@]1(CO)COC[C@H]2CCCN21 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)cc1 | HSA | 0 |
138,692,059 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1c2ccccc2nc2ccccc12 | Cc1c(CNc2nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)nc(Nc3c4ccccc4nc4ccccc34)n2)oc2ccc(F)cc12 | HSA | 0 |
96,255,162 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
145,975,999 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | HSA | 0 |
68,885,188 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc(F)c(Cl)cc1N | Cl.NCCC1CC2(CCC2)CO1 | COc1cc(F)c(Cl)cc1Nc1nc(NCCC2CC3(CCC3)CO2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
155,344,182 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
101,700,819 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1cc(O)cc(C)c1Nc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
184,580,555 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | NCc1cccnc1N1CCC(C(N)=O)CC1 | N=C(CCCN)Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 0 |
91,159,294 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2(O)CC2)n1 | HSA | 0 |
290,568,971 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCCC2OCCc3ccccc32)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
210,766,806 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3nc4ccccc4s3)n2)c1C(=O)O | BRD4 | 0 |
113,934,143 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
230,660,197 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(NCCNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1)c1cccnc1 | HSA | 0 |
48,069,683 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCSCCN.Cl | NCCN1CCCOCC1 | CCSCCNc1nc(NCCN2CCCOCC2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
228,408,080 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCCN1CCCOCC1 | N#Cc1ccc(Nc2nc(NCCN3CCCOCC3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c([N+](=O)[O-])c1 | sEH | 0 |
156,734,412 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
178,256,711 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC(F)(F)C2CC2)n1 | sEH | 0 |
259,640,811 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(CNc2nc(NCC3CC(C)(C)OC3(C)C)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc(Cl)n1 | BRD4 | 0 |
68,055,492 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cn[nH]c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cn[nH]c4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 0 |
54,906,055 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Cc1conc1CN | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc(C)c(C)o2)nc(NCc2nocc2C)n1 | HSA | 0 |
233,588,354 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1nccn1-c1ncccc1CN | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1nccn1-c1ncccc1CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
268,746,104 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCc2nccn2C(F)F)nc(NCC2(N3CCOCC3)CC2)n1)N[Dy] | sEH | 0 |
71,747,915 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc(N2CCOCC2)cn1 | NCCN1CCCOCC1 | O=C(CC[C@H](Nc1nc(NCCN2CCCOCC2)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
163,003,691 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)s1 | sEH | 0 |
228,116,539 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1ccncc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
67,777,944 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COCc1ccccc1CN | NCc1cc(F)cc(F)c1 | COCc1ccccc1CNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
244,564,198 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1ncc([N+](=O)[O-])cn1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ncc([N+](=O)[O-])cn2)n1)N[Dy] | HSA | 0 |
138,000,894 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(Nc4c(C(=O)N[Dy])ccc(Br)c4F)n3)cc2)OC1(C)C | BRD4 | 0 |
75,101,271 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cn[nH]c2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 0 |
193,915,334 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)nc(Nc3nccnc3Br)n2)ccc1[N+](=O)[O-] | sEH | 0 |
269,536,909 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | COCOCCCN | COCOCCCNc1nc(Nc2cccnc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
96,551,885 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1ccc(N2CCOCC2)cn1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2ncns2)n1 | sEH | 0 |
21,262,657 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC2(C1)CC2(F)F | NCc1ccc(CN2CCCC2=O)cc1 | CCCCC(Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCC2CC3(C2)CC3(F)F)n1)C(=O)N[Dy] | HSA | 0 |
267,303,508 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n1 | HSA | 0 |
257,881,317 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCCC1OCCc2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | O=C(C[C@@H](Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2nc3cnccc3s2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
226,970,718 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1Cl | BRD4 | 0 |
207,320,731 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CSSCCN.Cl | CSSCCNc1nc(NCC2(SC)CCOCC2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
67,987,391 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ncc(N)cc1Br | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1ncc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
152,477,681 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3nc(Cl)ncc3Cl)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)[nH]n1 | sEH | 0 |
288,271,065 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCc2ccc[nH]c2=O)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
177,002,852 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1nnc(S)s1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2cn[nH]c2)nc(Nc2nnc(S)s2)n1 | sEH | 0 |
6,149,744 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(F)ccc1N | Cn1nnc(N)n1 | C=CCC(CC=C)(Nc1nc(Nc2nnn(C)n2)nc(Nc2ccc(F)cc2C#N)n1)C(=O)N[Dy] | sEH | 0 |
40,250,483 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c1C(=O)N[Dy] | sEH | 0 |
277,584,372 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCc1cccc(N2CCOCC2)c1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2cc(Cl)cnc2Cl)n1)N[Dy] | BRD4 | 0 |
147,114,197 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | N#Cc1ccc(N)cc1 | CC(C)(CNc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1)C(=O)N1CCCC1 | sEH | 0 |
258,779,862 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCC1CNC(=O)C1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCC2CNC(=O)C2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
84,381,720 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3ccc4ccccc4n3)nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)n2)c1 | BRD4 | 0 |
108,319,884 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1nc(Cl)ncc1Cl | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2nc(Cl)ncc2Cl)n1 | BRD4 | 0 |
99,256,706 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.Nc1ccc(O)cc1Cl | CCOCCCNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 0 |
11,982,577 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#CCOc1ccc(CN)cc1.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | C#CCOc1ccc(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1 | HSA | 0 |
60,684,779 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCC(O)C1CCCC1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1cccc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
220,338,076 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1conc1CN | COc1ccc(Cl)c(Nc2nc(NCc3nocc3C)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c1 | HSA | 0 |
80,509,671 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1Cl | BRD4 | 0 |
139,746,426 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COc1nc(Cl)ncc1Nc1nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
143,683,868 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
68,432,294 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4ccc(-c5ncc[nH]5)cc4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | sEH | 0 |
256,593,477 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCC1CCCC1 | NCCc1ccncc1F | O=C(C[C@@H](Nc1nc(NCCc2ccncc2F)nc(NCC2CCCC2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
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