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 |
|---|---|---|---|---|---|---|
140,857,786 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | NCC12CC=CC(C1)OC2 | CSC1(CNc2nc(NCC34CC=CC(C3)OC4)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)CCOCC1 | HSA | 0 |
265,135,975 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cc1cnc(CN)o1.Cl | Cc1ccc(O)c(CNc2nc(NCc3ncc(C)o3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | HSA | 0 |
66,031,966 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1csc(=O)[nH]1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4csc(=O)[nH]4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)CCCO2)cn1 | HSA | 0 |
24,799,535 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1ccncn1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCc1cccc(Nc2nc(NCc3ccncn3)nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)n2)c1C(=O)N[Dy] | sEH | 0 |
77,788,077 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc(Cl)nc3C)nc(NC3(C(=O)N[Dy])CCCC3)n2)n1 | BRD4 | 0 |
259,495,113 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(C)(CCN)OC | Cc1nnsc1CN | COC(C)(CCNc1nc(NCc2snnc2C)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)OC | BRD4 | 0 |
214,939,540 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)c2cc1OC | HSA | 0 |
122,158,972 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Br.NCc1cccc(Br)n1 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCc2cccc(Br)n2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | HSA | 0 |
105,806,126 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCc1cc(Br)no1 | CCSCCNc1nc(NCc2cc(Br)no2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | sEH | 0 |
58,543,702 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cc(-c2ccccc2)[nH]n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCc3cc(-c4ccccc4)[nH]n3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
114,713,310 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | NCC1(CO)CC=CC1 | CSc1ccc(CNc2nc(NCC3(CO)CC=CC3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)o1 | BRD4 | 0 |
154,111,235 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1)C(=O)N1CCCC1 | sEH | 0 |
254,667,912 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCc3ccccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c2ccccc2n1 | BRD4 | 0 |
100,667,291 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3cccnc3C)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
143,134,637 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cccc(CCCN)n1 | Cc1cn(-c2cc(Nc3nc(NCCCc4cccc(C)n4)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
233,646,385 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(N3CCC(C(=O)N[Dy])C3)n2)c(C)[nH]1 | HSA | 0 |
166,701,942 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1ccc(N2CCOCC2=O)cc1 | C=CCOC(C)CNc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 0 |
221,038,099 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccc5c(c4)OCCCO5)nc(Nc4cncc(C(=O)N[Dy])n4)n3)c2)CC1 | HSA | 0 |
196,321,431 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | N#Cc1cccc(N)n1 | COC1(CNc2nc(Nc3cccc(C#N)n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
168,820,030 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)cc(C(=O)N[Dy])c4)nc(Nc4nc(Cl)ccc4Cl)n3)ccc2[nH]1 | HSA | 0 |
91,008,229 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCCC2CCCC2(F)F)n1 | HSA | 0 |
55,654,546 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCC(C)(O)CCN | Nc1nc2ccc(Cl)cc2o1 | CCC(C)(O)CCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | HSA | 0 |
213,333,542 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)s1 | sEH | 0 |
161,487,265 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1cc(F)ccc1Nc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
101,337,286 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CC(=O)Nc1cccc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
29,827,685 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)nc(Nc2c(C)ccnc2Cl)n1 | sEH | 0 |
116,679,154 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)n(C(C)C)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C)nn2C(C)C)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
128,115,693 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | NCc1cccc2c1OCO2 | NC(=O)c1cc(CNc2nc(NCc3cccc4c3OCO4)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
67,329,201 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(F)cc(F)c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cc(F)cc(F)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
203,614,429 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 0 |
38,355,544 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Nc1ccsc1.O=C(O)C(=O)O | COC[C@H](CNc1nc(Nc2ccsc2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1)OC | HSA | 0 |
144,371,682 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CC4CC3C3CC43)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c(C)c1Cl | BRD4 | 0 |
62,873,125 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCCCCN1CCCC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cn1cc(C[C@@H](Nc2nc(NCCCCN3CCCC3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
294,201,091 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Cl.Cl.NCc1nccc2[nH]ccc12 | CC(C)(CCC#N)CNc1nc(NCc2nccc3[nH]ccc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
215,779,881 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1ncc(Cl)cc1F | CC(CNc1nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2F)n1)S(N)(=O)=O | BRD4 | 0 |
113,213,176 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
91,837,732 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
152,041,620 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCN2CCCS2(=O)=O)nc(NCC(F)(F)C2CC2)n1 | BRD4 | 0 |
244,010,206 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)N[Dy] | HSA | 0 |
75,233,760 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CC(CN)S(N)(=O)=O.Cl | CC(CNc1nc(NCC(C)S(N)(=O)=O)nc(NC2(C(=O)N[Dy])CC2)n1)S(N)(=O)=O | BRD4 | 0 |
103,226,256 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCCC(O)C1CCCC1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCCC(O)C2CCCC2)nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)n1 | BRD4 | 0 |
222,125,458 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | HSA | 0 |
180,044,579 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.NCc1nc2cc(F)ccc2o1 | COc1cccc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1F | sEH | 0 |
84,680,747 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccc(F)nc1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccc(F)nc3)n2)c1 | sEH | 0 |
175,894,683 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | BRD4 | 0 |
82,771,632 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc[nH]c1=O | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3ncc[nH]c3=O)n2)CC1 | BRD4 | 0 |
149,026,345 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
70,859,682 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CC(C)(CN)CCC#N | NCCN1CC[C@@H](O)C1 | CC(C)(CCC#N)CNc1nc(NCCN2CC[C@@H](O)C2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
197,052,789 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ccc([N+](=O)[O-])cn1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
291,106,607 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC2(OC)CCOC2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
264,203,645 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
266,253,816 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CN1CCN(C(=O)CN)CC1 | Cc1cnc(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
184,653,779 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cn1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)ccc1=O | sEH | 0 |
22,399,219 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cccnc1[N+](=O)[O-] | CCOc1cc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3cccnc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
212,130,765 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCCC3SCCS3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 0 |
224,208,319 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)nc(Nc2cc(F)c(F)cc2Br)n1 | HSA | 0 |
4,885,371 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1c(CN)n[nH]c1=O | CC1Cc2cc(CN)ccc2O1 | C#CC[C@H](Nc1nc(NCc2ccc3c(c2)CC(C)O3)nc(NCc2n[nH]c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 0 |
120,730,402 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2ccc(Cl)c(F)c2)n1 | HSA | 0 |
130,965,351 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2c(F)ccc(F)c2OC)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
50,552,651 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | CC(C)c1nc(N)sc1Br | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cnc(C)c(Br)c2)nc(Nc2nc(C(C)C)c(Br)s2)n1 | sEH | 0 |
143,128,822 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCCc1ccncc1F | Cc1cccnc1NC(=O)CCNc1nc(NCCc2ccncc2F)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 0 |
259,149,116 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 0 |
176,198,904 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2ccc3cc(Br)ccc3c2)n1 | BRD4 | 0 |
181,912,162 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
292,799,451 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Br.NCc1cccc(Br)n1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2cccc(Br)n2)nc(NCc2ccccc2N2CCOCC2)n1 | BRD4 | 0 |
185,776,648 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCC2CC3CC2C2CC32)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1)c1ccco1 | HSA | 0 |
283,494,953 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCc3c(F)ccc(F)c3OC)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c1 | sEH | 0 |
33,174,762 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1cc2n(n1)CCCO2 | CC(C)c1nc(N)sc1Br | COc1cc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3nc(C(C)C)c(Br)s3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
97,125,446 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | N#Cc1cccc(N)n1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cccc(C#N)n4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
237,933,710 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1cnc(O)c(N)c1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3cc(C)cnc3O)n2)n1 | sEH | 0 |
200,705,860 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)ncc3Br)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)nc1C | HSA | 0 |
30,115,269 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | BRD4 | 0 |
215,862,847 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCN(C)C3CCOCC3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)sc1C | HSA | 0 |
166,145,380 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCc1noc2c1COCC2 | NC(=O)C(F)(F)CNc1nc(NCc2noc3c2COCC3)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | HSA | 0 |
32,290,912 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | N#CC1=C(N)CCC1 | Cc1cscc1CN | COc1cc(Nc2nc(NCc3cscc3C)nc(NC3=C(C#N)CCC3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
126,394,577 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCSC(C)=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
179,666,795 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | N#Cc1c(N)cccc1F | N#Cc1c(F)cccc1Nc1nc(Nc2cc3ccccc3cc2C(=O)N[Dy])nc(Nc2cccc3cnccc23)n1 | sEH | 0 |
88,169,769 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cnc(Cl)cn2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
253,684,006 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cn1 | HSA | 0 |
210,260,729 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4cccc(C(=O)N[Dy])c4)nc(Nc4nccs4)n3)ccc2O1 | sEH | 0 |
251,332,696 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCC1CCC2CC2C1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCC3CC3C2)nc(NCC2CCCCC(F)(F)C2)n1)N[Dy] | HSA | 0 |
232,414,499 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc2c(c1)CCCC2=O | Cc1cc(F)ncc1CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N2CCCC2C(=O)N[Dy])n1 | sEH | 0 |
41,022,600 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccccc2C#N)n1 | BRD4 | 0 |
258,803,613 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCCOc1cccc(F)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(C[C@@H](Nc1nc(NCCCOc2cccc(F)c2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
97,891,152 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CC(O)CCN | CC(O)CCNc1nc(Nc2ccc(O)cn2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
35,005,738 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CN(CCN)C1CCOCC1 | Cc1ccnc(N)c1 | COc1ccc(C[C@H](Nc2nc(NCCN(C)C3CCOCC3)nc(Nc3cc(C)ccn3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
90,825,507 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Nc1ncnc2[nH]cnc12 | Cc1cccc2oc(CCNc3nc(Nc4ncnc5[nH]cnc45)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
224,040,139 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Cl.Cl.NCc1ncccc1F | N#CC1=C(Nc2nc(NCc3ncccc3F)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CCC1 | HSA | 0 |
2,934,021 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | Cl.NCc1cc2ccccc2[nH]c1=O | C#CC[C@@](C)(Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCC2CCC(F)(F)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
50,387,601 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Cc1ccsc1CN | COc1ccc(Nc2nc(NCc3sccc3C)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)nc1 | BRD4 | 0 |
50,601,688 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | HSA | 0 |
272,503,659 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cl.Cl.NCc1ncccc1F | CN(C)C1(CNc2nc(NCc3ncccc3F)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)CCSC1 | BRD4 | 0 |
89,222,255 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2cccc(N3CCCC3)c2)n1 | sEH | 0 |
13,538,330 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1ccc2ncccc2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCN(C(N)=O)C2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
215,010,730 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1nc2c(s1)COCC2 | Cc1cc(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)on1 | HSA | 0 |
1,529,693 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncc(N)cc1Br | NCc1cn2cc(Cl)ccc2n1 | C#CC[C@@H](Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cnc(C)c(Br)c2)n1)C(=O)N[Dy] | sEH | 0 |
64,429,620 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1cccc(F)n1 | CN1CC2(CCC1CNc1nc(Nc3cccc(F)n3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n1)CC2 | BRD4 | 0 |
114,216,013 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(Nc2ccc(F)nc2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
26,408,175 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(Cl)c(N)c1.Cl | Cc1nc(CCN)sc1C | COC(=O)CC(Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2cc(OC)ccc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
157,509,028 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2(CO)CC=CC2)n1 | HSA | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.