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 |
|---|---|---|---|---|---|---|
184,706,340 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1cccnc1F | O=C(N[Dy])c1ccc(Nc2nc(NCC=C(Cl)Cl)nc(Nc3cccnc3F)n2)cc1Cl | BRD4 | 0 |
100,414,867 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.NCCNC(=O)c1ccno1 | COC(=O)c1ccc(Nc2nc(NCCNC(=O)c3ccno3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1OC | HSA | 0 |
124,682,123 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
43,094,795 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Nc1cnccn1 | CSc1ncc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3cnccn3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
265,757,953 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cnc(Cl)cc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | HSA | 0 |
73,539,044 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | NCc1noc2c1COCC2 | O=C(CNc1nc(NCc2noc3c2COCC3)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)NC1CCC1 | sEH | 0 |
28,192,696 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1ccsc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3sccc3C(=O)OC)n2)c1 | HSA | 0 |
98,558,608 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cnsc3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
211,448,398 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1ccc2ncccc2c1 | CC1CN(c2cc(CNc3nc(Nc4ccc5ncccc5c4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
188,050,193 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCc3cocn3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)C1 | sEH | 0 |
256,686,679 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCc1csc(=O)[nH]1 | Cl.NCc1cc(Br)no1 | O=C(C[C@@H](Nc1nc(NCc2csc(=O)[nH]2)nc(NCc2cc(Br)no2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 0 |
76,991,636 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])C1(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(NCC3CCCN3c3cccnn3)n2)CCC1 | sEH | 0 |
113,301,309 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | C#Cc1ccc(Nc2nc(NCCN3CC=C(C)CC3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1 | BRD4 | 0 |
97,763,516 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 0 |
222,933,757 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | HSA | 0 |
115,497,265 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(=O)Nc1cccc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | HSA | 0 |
120,827,850 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2cccc3cnccc23)n1 | BRD4 | 0 |
173,525,193 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.Nc1cc(O)ccn1 | COc1nc(Cl)ncc1Nc1nc(Nc2cc(O)ccn2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
159,879,607 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)n2)c1 | HSA | 0 |
190,230,644 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(NCc3cocn3)n2)c(Cl)c1 | sEH | 0 |
127,967,573 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1ccc(Cl)cc1F | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2ccc(Cl)cc2F)n1 | sEH | 0 |
178,447,940 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NC/C=C/Br | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NC/C=C/Br)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
197,074,952 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2ccc3cn[nH]c3c2)n1 | sEH | 0 |
182,541,853 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | HSA | 0 |
280,697,612 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NCCn1cnc2sccc2c1=O | N#Cc1cc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(N3CCC[C@H]3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
52,387,262 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1ccccc1N1CCOCC1 | CCC(CC)(CNc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1)OC | sEH | 0 |
198,275,396 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ncco3)n2)ccc1Cl | sEH | 0 |
175,788,220 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | HSA | 0 |
230,849,732 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2ccc3nccnc3c2)n1 | sEH | 0 |
238,205,005 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1c(N)sc2c1CCCC2 | NCc1ccc(NC(=O)c2ccco2)cc1 | N#Cc1c(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)sc2c1CCCC2 | HSA | 0 |
123,237,925 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCCc1ncc(Br)s1 | CCSCCNc1nc(NCCc2ncc(Br)s2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
97,528,628 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Nc1ccc2c(c1)OCO2 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2ccc3c(c2)OCO3)n1 | sEH | 0 |
41,944,558 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(F)(F)C(F)(F)F | Cl.Nc1cc(O)ccn1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3cc(O)ccn3)n2)c1 | HSA | 0 |
91,236,297 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2nc3c(Br)cccc3s2)n1 | BRD4 | 0 |
165,099,354 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCc3ccc[nH]c3=O)n2)c1 | BRD4 | 0 |
243,778,704 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
100,926,192 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1nc2ccccc2s1 | N#CC1=C(Nc2nc(Nc3nc4ccccc4s3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
243,616,040 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ncon2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[Dy] | sEH | 0 |
253,750,775 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3cccc4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)CC1 | sEH | 0 |
192,434,875 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC2(c3cnn(C)c3)CCCO2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 0 |
258,514,543 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CS(=O)(=O)c1ccc(N)cc1F | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | HSA | 0 |
292,059,284 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | sEH | 0 |
32,385,472 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
82,475,215 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3OCCc4ccccc43)nc(NCc3nc4cc(F)ccc4o3)n2)CC1 | HSA | 0 |
30,542,671 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC(C)(C)c1ocnc1CN.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ncoc3C(C)(C)C)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)cn1 | HSA | 0 |
86,288,251 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1ccc2scnc2c1 | COCc1ccc(Nc2nc(NCc3ccc4scnc4c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1 | HSA | 0 |
14,141,692 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1C=O | NCC1CCCn2ccnc21 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ncccc2C=O)n1)C(=O)N[Dy] | HSA | 0 |
161,063,508 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3ccc(F)cc3F)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
141,514,232 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1F | sEH | 0 |
27,880,677 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1nnc(S)s1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3nnc(S)s3)n2)c1 | BRD4 | 0 |
55,315,961 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cc1ccnc(Cl)c1N | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2c(C)ccnc2Cl)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 0 |
38,445,453 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | NCC1CS(=O)(=O)c2ccccc21 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NCC2(S(C)=O)CCC2)n1 | BRD4 | 0 |
155,440,463 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC2(c3ccncc3)CC2)nc(NCC2(N3CCOCC3)CC2)n1 | sEH | 0 |
264,864,431 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1nc[nH]n1 | CCOc1cc(Nc2nc(Nc3nc[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccn1 | sEH | 0 |
137,988,534 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)cc1 | BRD4 | 0 |
57,924,383 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cc(N)cs1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | COC(=O)c1cc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cs1 | sEH | 0 |
54,651,687 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1cc(Cl)nc(Cl)n1 | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)ccc1C | BRD4 | 0 |
245,169,776 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nc2ccccc2s1 | CC(C)(CCC#N)CNc1nc(Nc2nc3ccccc3s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
45,147,670 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCCc3nccn3C(F)F)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)n1 | HSA | 0 |
220,748,232 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)n1 | BRD4 | 0 |
195,204,179 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1cc(O)cc(C)c1N | COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3c(C)cc(O)cc3C)n2)cc1OC | sEH | 0 |
243,425,279 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.NCCc1ccno1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCNC(=O)c2cnccn2)nc(NCCc2ccno2)n1)N[Dy] | sEH | 0 |
143,845,106 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)sc1C | sEH | 0 |
982,689 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | Cc1cc(CN)c(C)[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cc(C)[nH]c2C)nc(Nc2cccc(F)n2)n1 | BRD4 | 0 |
182,053,476 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | NCC1CCC(F)(F)CC1 | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
168,794,821 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3cnc(Br)cn3)n2)c1 | HSA | 0 |
125,361,019 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCCN4CCC(C)(F)C4)nc(N[C@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)sc2C1 | HSA | 0 |
168,682,249 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)c1 | HSA | 0 |
25,955,517 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(Cl)nc1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2ccc(Cl)nc2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
279,374,801 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCC=Cc3cccnc3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)C(C)O1 | sEH | 0 |
122,555,344 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCC(=O)N3CCCO3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
49,080,179 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | CS(=O)(=O)c1cccc(N)c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC(C)Oc2ccc(Cl)cc2)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | sEH | 0 |
140,711,020 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | HSA | 0 |
254,508,608 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1cccc(OCc2ccccc2)c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2cccc(OCc3ccccc3)c2)n1)N[Dy] | sEH | 0 |
33,395,587 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | N#Cc1ccccc1N | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3ccccc3C#N)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | HSA | 0 |
49,462,069 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | HSA | 0 |
144,567,408 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | NCCC1SCCS1 | O=C(CCNc1nc(NCCC2SCCS2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1)NC1CCCC1 | BRD4 | 0 |
219,703,622 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | NCc1ccon1 | N#Cc1ccnc(Nc2nc(NCc3ccon3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
125,263,302 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ncccc2C=O)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
78,746,621 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cccnc2OC)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
143,347,745 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCCn2cnnn2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
111,388,069 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COc1ccc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1OC | HSA | 0 |
268,000,412 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.NCC1CNC(=O)C1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CNC(=O)C2)nc(Nc2ncncc2Br)n1)N[Dy] | sEH | 0 |
40,667,076 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ncnc2c1ncn2C1CCCCO1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc(F)cc2C)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
235,489,534 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC(O)C(=O)NC)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | HSA | 0 |
45,497,733 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
243,203,195 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Nc1nc2ccccc2s1 | COc1ccc(C(CNc2nc(Nc3nc4ccccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)N2CCOCC2)cc1OC | sEH | 0 |
196,960,408 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1cnc(Cl)nc1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | HSA | 0 |
23,038,328 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CSc1ccc(CN)o1.Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(SC)o2)nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)n1 | sEH | 0 |
107,070,334 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc(Cl)c(C(F)(F)F)c1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | HSA | 0 |
265,714,328 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3nsnc3c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
50,248,277 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | CCSCCNc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 0 |
233,264,051 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCOC(CN)CN(C)C | Nc1nc2ccccc2[nH]1 | CCOC(CNc1nc(Nc2nc3ccccc3[nH]2)nc(N2CCC(C(=O)N[Dy])C2)n1)CN(C)C | sEH | 0 |
197,487,807 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1ccc(F)cc1CO | COc1cnc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3ccc(F)cc3CO)n2)cn1 | BRD4 | 0 |
127,541,427 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | CC1(F)CCN(CCNc2nc(NCc3cc(=O)nc[nH]3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
151,271,570 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | sEH | 0 |
274,384,378 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCc1csc(=O)[nH]1 | O=C(C[C@H](Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1)N[Dy] | HSA | 0 |
175,416,405 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | COC(=O)c1cc(OC)c(OC)cc1N | C=C1CCC(CNc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3cc(OC)c(OC)cc3C(=O)OC)n2)CC1 | BRD4 | 0 |
120,286,004 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1nccc(-c2cccnc2)n1 | Cc1sc(C)c(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1Br | sEH | 0 |
44,860,608 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1nc(CN)oc1C.Cl.Cl | COC(=O)c1cncc(Nc2nc(NCc3nc(C)c(C)o3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
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