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 |
|---|---|---|---|---|---|---|
294,587,833 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)s1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cc1cnc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)s1 | HSA | 0 |
149,441,585 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1ccc2ncoc2c1 | COC(=O)c1ccc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)cc1OC | sEH | 0 |
222,486,052 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1ncccc1C=O | COc1c(F)cc(Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3ncccc3C=O)n2)cc1F | HSA | 0 |
102,112,213 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3c(Br)cncc3Br)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CCC1 | HSA | 0 |
155,194,594 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
86,951,138 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H](Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1)C1CCCCC1 | sEH | 0 |
68,545,531 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2ncccc12 | Nc1cn[nH]c1 | N#Cc1ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cccc4ncccc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
53,979,176 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3cc(=O)[nH]c4ccccc34)n2)c1C | sEH | 0 |
125,500,671 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | NCc1cnc(-c2ccccc2)o1 | COC1(CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CCOC1 | BRD4 | 0 |
140,164,075 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | NC/C=C/Br | N#Cc1cccnc1Nc1nc(NC/C=C/Br)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | HSA | 0 |
193,725,861 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3ccc4nccnc4c3Br)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
61,651,974 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cc(C(F)(F)F)co2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | BRD4 | 0 |
38,628,153 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
271,505,587 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COCc1ccccc1CNc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
210,848,929 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1cc(CO)ccn1 | O=C1CC(CNc2nc(Nc3cc(CO)ccn3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)CN1 | HSA | 0 |
196,618,151 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2cnsc2)nc(NCC2CSCCN2Cc2ccccc2)n1 | sEH | 0 |
33,054,664 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1cc(N)n(C(C)C)n1 | Nc1cccc(F)n1 | COc1cc(Nc2nc(Nc3cccc(F)n3)nc(Nc3cc(C)nn3C(C)C)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
31,105,317 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCCCOc1cccc(F)c1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cn1 | BRD4 | 0 |
122,786,862 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCCCCN2CCCC2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)NCc1ccncc1 | BRD4 | 0 |
245,123,011 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCCC(O)C1CCCC1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC(O)C2CCCC2)nc(Nc2nncs2)n1)N[Dy] | HSA | 0 |
159,077,993 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cc1nc(CCN)sc1C | C=CCSCCNc1nc(NCCc2nc(C)c(C)s2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
132,329,294 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCc3cn[nH]c3)nc(Nc3ccc4cn[nH]c4c3)n2)CC1 | sEH | 0 |
199,950,040 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
129,144,158 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCCCCF)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
2,607,043 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)cn1 | NCCc1coc2ccccc12 | C#CC[C@@](C)(Nc1nc(NCCc2coc3ccccc23)nc(Nc2cnc(C)cn2)n1)C(=O)N[Dy] | HSA | 0 |
163,911,171 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | BRD4 | 0 |
152,315,272 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Nc1cccnc1Cl | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
215,896,085 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cl.Cl.NCc1ccncc1C(F)(F)F | COC(=O)c1cc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)ccc1C | sEH | 0 |
219,078,207 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1ccncc1CN | CCC(CC)(CNc1nc(NCc2cnccc2OC)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)OC | BRD4 | 0 |
250,987,421 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1nccc2cccnc12 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3nccc4cccnc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1C | sEH | 0 |
268,665,659 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCc2cnoc2C2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
226,636,640 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(OC2CCOC2)c1 | sEH | 0 |
277,387,941 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
189,332,605 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1cccs1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccs3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)c(C(F)(F)F)c1 | HSA | 0 |
82,774,658 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 0 |
16,088,459 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1cn(C(F)F)c2ccccc12 | Nc1ncc[nH]c1=O | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(Nc3ncc[nH]c3=O)n2)[C@H](C(=O)N[Dy])C1 | sEH | 0 |
277,308,628 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC=C(Cl)Cl)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1)N[Dy] | HSA | 0 |
60,463,564 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC(=O)N1CCCO1 | Nc1cc(C2CC2)[nH]n1 | Cc1cccc(Nc2nc(NCC(=O)N3CCCO3)nc(Nc3cc(C4CC4)[nH]n3)n2)c1C(=O)N[Dy] | HSA | 0 |
108,129,688 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1cccc(-c2cc(Nc3nc(NCC(=O)NCCN4CCOCC4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
276,570,775 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1noc2ccc(F)cc12 | O=C(C[C@H]1CCCN1c1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)N[Dy] | HSA | 0 |
252,213,582 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cl.NCC1CC12CCOCC2 | NC(=O)C(F)(F)CNc1nc(NCC2CC23CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | BRD4 | 0 |
26,694,441 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)CC1CC1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC(F)(F)CC3CC3)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
89,636,216 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCCC4NS(C)(=O)=O)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
169,823,991 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
174,970,202 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
211,166,074 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c(CO)c1 | HSA | 0 |
88,055,693 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2ccc(F)c(Cl)c2)n1 | sEH | 0 |
91,510,032 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCc1ccsc1Br | C#CCOc1cccc(CNc2nc(NCc3ccsc3Br)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
282,822,793 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2ccc[nH]c2=O)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 0 |
21,329,518 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCn1cnnn1 | COC(CN)C1CCOC1 | CCCCC(Nc1nc(NCCn2cnnn2)nc(NCC(OC)C2CCOC2)n1)C(=O)N[Dy] | HSA | 0 |
284,198,186 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(=O)[nH]1 | sEH | 0 |
49,658,827 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@@H]3CCCO3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
3,921,094 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCc2cn3cc(Br)ccc3n2)n1 | HSA | 0 |
14,662,372 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1ccncn1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCc3ccc[n+]([O-])c3)nc(NCc3ccncn3)n2)C1C(=O)N[Dy] | HSA | 0 |
70,451,502 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NC1=NC(=O)CS1 | Cl.NCC1C=CCC1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3C=CCC3)nc(NC3=NC(=O)CS3)n2)c1 | BRD4 | 0 |
253,287,676 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)sc1C | HSA | 0 |
114,285,523 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cccc3[nH]ccc23)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C1CCCCC1 | HSA | 0 |
161,939,754 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(Br)cnc3C(=O)N[Dy])nc(Nc3sc4c(c3C#N)CCCC4)n2)o1 | BRD4 | 0 |
163,496,841 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCC(c1cccs1)N1CCOCC1 | CC1(F)CCN(CCNc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)C1 | BRD4 | 0 |
273,516,522 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)S(N)(=O)=O.Cl | Nc1cc[nH]n1 | CC(CNc1nc(Nc2cc[nH]n2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(N)(=O)=O | BRD4 | 0 |
69,216,340 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CNC(=O)C1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3CNC(=O)C3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)oc1C | HSA | 0 |
49,263,804 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | NCc1ccc(CN2CCCC2=O)cc1 | COc1cc(Br)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
191,474,893 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
93,541,429 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
264,292,242 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1nc2ccccc2[nH]1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2nc3ccccc3[nH]2)n1)N[Dy] | BRD4 | 0 |
173,583,655 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc(O)cn1 | Cc1cc(F)ncc1CNc1nc(Nc2ccc(O)cn2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
294,090,318 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cnc(Cl)cn2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
206,509,211 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCCN4C(=O)CCC4=O)nc(NCC(F)(F)C(F)(F)F)n3)ccc2c1 | sEH | 0 |
71,394,135 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC1CNC(=O)C1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CNC(=O)C4)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
3,994,555 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cc1cc(N)n(C(C)C)n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cc(C)nn2C(C)C)nc(NC2COC2)n1 | HSA | 0 |
170,474,347 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCc3ncc[nH]3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)n1 | HSA | 0 |
183,190,478 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CN1CCN(Cc2ccccc2Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)CC1 | sEH | 0 |
133,165,858 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccc(C(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)N2CCOCC2)cc1OC | HSA | 0 |
239,746,103 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | NCc1ccccc1CN1CCCC1=O | CC(O)(CNc1nc(NCC(=O)N[Dy])nc(NCc2ccccc2CN2CCCC2=O)n1)CN1CCOCC1 | sEH | 0 |
42,926,397 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cc1ncc(N)cc1Br | Nc1n[nH]c2ncccc12 | CSc1ncc(Nc2nc(Nc3cnc(C)c(Br)c3)nc(Nc3n[nH]c4ncccc34)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
35,114,358 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1cc2c(cc1CN)OCO2 | CC1(CN)CCC2(CC1)OCCO2 | COc1cc2c(cc1CNc1nc(NCC3(C)CCC4(CC3)OCCO4)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n1)OCO2 | BRD4 | 0 |
155,379,464 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cc(O)ccn2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
69,369,696 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(C2CC2)CCCO1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3sc4c(c3C#N)CCCC4)n2)cc1 | BRD4 | 0 |
162,776,374 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ncc(Cl)nc1Cl | Cc1nnc(CCCNc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3ncc(Cl)nc3Cl)n2)s1 | HSA | 0 |
108,060,229 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COC(CNc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)C1CCCOC1 | HSA | 0 |
106,194,953 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cc(Cl)nnc2Cl)n1 | sEH | 0 |
36,602,772 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
184,835,693 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1ccccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1 | sEH | 0 |
16,912,573 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCOC1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC2CCCOC2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
12,980,537 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ocnc12 | Cl.NCC1(F)CCOC1 | CC(C)(C)OC(=O)CC(Nc1nc(NCC2(F)CCOC2)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy] | sEH | 0 |
285,492,476 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCCC(C)S(C)=O)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
70,271,292 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(=O)NC1CCC1 | NCc1cc(C(F)F)on1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC(=O)NC3CCC3)nc(NCc3cc(C(F)F)on3)n2)c1 | BRD4 | 0 |
209,575,221 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CSSCCN.Cl | CSSCCNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc(C)c(Br)c2)n1 | BRD4 | 0 |
222,906,477 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4ccsc4C(F)(F)F)nc(Nc4nc(=O)[nH]cc4Br)n3)n2)cc1 | BRD4 | 0 |
118,046,457 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1ccc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
207,279,768 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCC1CC2(CC2)CO1 | COc1cccc(-c2cc(Nc3nc(NCC4CC5(CC5)CO4)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)on2)c1 | BRD4 | 0 |
105,066,399 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)n1 | BRD4 | 0 |
17,130,760 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC[C@@H]1CCC(=O)N1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
273,214,582 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Nc1nc2cc(Br)ccn2n1 | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2cc(Br)ccn2)nc(Nc2nc3cc(Br)ccn3n2)n1)N[Dy] | HSA | 0 |
200,363,856 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc(Cl)nc2C(=O)N[Dy])nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)OC | BRD4 | 0 |
68,806,643 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1ccc2nccn2c1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc5nccn5c4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)cc2)ccn1 | sEH | 0 |
214,294,864 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCC4CCC5CC5C4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)c2cc1OC | HSA | 0 |
28,620,940 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cc1ccc(CN)n1C | COc1nc(Br)ccc1Nc1nc(NCc2ccc(C)n2C)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | HSA | 0 |
222,389,624 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)Sc1ccccc1 | sEH | 0 |
262,274,347 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CC(O)CCN | CC(O)CCNc1nc(NCc2cc(F)cc(F)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | HSA | 0 |
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