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 |
|---|---|---|---|---|---|---|
81,736,565 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1 | sEH | 1 |
263,809,024 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1ccsc1.O=C(O)C(=O)O | CN1CCN(c2ccc(Nc3nc(Nc4ccsc4)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)cc2F)CC1 | HSA | 1 |
190,448,828 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | sEH | 1 |
250,850,653 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCC1CCN(c2ccncc2)CC1 | COc1ccc(O)c(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | HSA | 1 |
128,340,009 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
74,948,442 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(Cl)ncn3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
96,620,672 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
188,365,366 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3ccc4ncoc4c3)n2)cc1 | HSA | 1 |
81,744,827 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)c1nnc(CNc2nc(NCc3cncc(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
81,831,848 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1cc2cccnc2c2ncccc12 | CCON(CC)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
209,677,102 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c1 | HSA | 1 |
18,521,364 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#CCOc1cccc(CN)c1.Cl | Nc1nnn[nH]1 | C#CCOc1cccc(CNc2nc(Nc3nnn[nH]3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 1 |
86,774,547 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccccc3C#N)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
268,539,018 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(=O)n(C)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)ccc2O1 | BRD4 | 1 |
72,999,342 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCc1nccs1 | C#Cc1ccc(Nc2nc(NCc3nccs3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,205,468 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2ccc3ccccc3n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,943,192 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2nc(-c3ccncc3)no2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
11,548,267 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)c(Cl)c1 | HSA | 1 |
83,184,461 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1ccc(Cl)c(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
246,928,546 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1nc(F)nc2nc[nH]c12 | N#Cc1ccc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1C(F)(F)F | HSA | 1 |
200,961,566 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 1 |
82,160,336 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | N#Cc1nc[nH]c1N | Cc1sc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3[nH]cnc3C#N)n2)nc1-c1ccccc1 | sEH | 1 |
155,233,836 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cnc(N2CCOCC2)c(F)c1 | Cn1cc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
53,498,002 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCOC(=O)c1ncccc1N | CCn1cc(N)c(C)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cn(CC)nc2C)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 1 |
44,428,743 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | NCCc1ncc(Br)s1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCc2ncc(Br)s2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
228,243,172 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1 | HSA | 1 |
123,265,885 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.Cl.NCc1cncc(F)c1 | CN1CCO[C@@H](CNc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 1 |
259,123,888 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)o1 | HSA | 1 |
19,546,419 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cl.Cn1cc(N)ccc1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,692,014 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccc(F)cc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3ccc(F)cc3F)n2)CC1 | sEH | 1 |
275,490,042 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc([N+](=O)[O-])cn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1=O | BRD4 | 1 |
257,661,790 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC(F)(F)C1CC1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC(F)(F)C3CC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)[nH]c1=O | HSA | 1 |
187,593,036 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | N#Cc1c(N)cccc1F | COC(=O)c1scnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cccc(F)c2C#N)n1 | BRD4 | 1 |
188,151,867 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1=O | BRD4 | 1 |
270,561,275 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | NCCC1CSC1 | Cc1cc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ncc1Cl | sEH | 1 |
61,888,506 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cccs1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cccs2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,522,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3cccc4c3OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
284,769,496 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCC(=O)NCc1ccncc1 | Cc1ccncc1Nc1nc(NCC(=O)NCc2ccncc2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
60,159,127 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cc(Br)ccc1N | Cl.Cl.NCc1cncc(F)c1 | COc1cc(Br)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | HSA | 1 |
128,340,606 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
221,838,508 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2nnc3ncccn23)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1 | HSA | 1 |
103,015,574 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4CCCS4(=O)=O)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
107,882,591 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCCc1cc(Br)c(Br)s1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CC1 | sEH | 1 |
243,713,024 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCC1OCCc2ccsc21 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2CSC2)nc(NCC2OCCc3ccsc32)n1)N[Dy] | sEH | 1 |
275,501,778 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CCCC2=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c(C)c1Cl | BRD4 | 1 |
82,857,053 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(CNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
163,587,000 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1ccnc(Cl)c1N | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3c(C)ccnc3Cl)n2)cc1F | BRD4 | 1 |
83,658,221 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ncco1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)ncn3)nc(Nc3ncco3)n2)CC1 | sEH | 1 |
146,887,856 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 1 |
47,704,632 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(Cl)ccn2)n1 | BRD4 | 1 |
83,463,101 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ncon3)nc(NCC3OCCc4ccsc43)n2)CC1 | sEH | 1 |
81,819,575 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1ccc(F)cc1Cl | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2Cl)n1 | sEH | 1 |
17,149,911 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | NCc1cccnc1OC(F)F | CC(C)(C)OCC(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2cccnc2OC(F)F)n1)C(=O)N[Dy] | BRD4 | 1 |
111,593,158 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(Cl)ccc1F | O=C(N[Dy])[C@@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2cc(Cl)ccc2F)n1)C1CC1 | HSA | 1 |
74,994,178 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2ccc(F)c(Cl)c2F)n1 | HSA | 1 |
195,290,530 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(C(=O)N[Dy])nc4)nc(Nc4cc(OC)ccc4O)n3)cc2)ccn1 | HSA | 1 |
93,552,433 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
166,802,653 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nccc(Cl)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nccc(Cl)n2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
83,190,992 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C)nn3)n2)cc1C(F)(F)F | sEH | 1 |
123,146,060 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | N#Cc1cccc(N)n1 | CC(C)(CCC#N)CNc1nc(Nc2cccc(C#N)n2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
73,902,102 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | BRD4 | 1 |
83,542,928 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCC34CCCC(CO3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
259,662,156 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(N)n(-c2ccccc2)n1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)n(-c2ccccc2)n1 | BRD4 | 1 |
169,183,639 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CS(=O)CC(O)CNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 1 |
9,991,998 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | NCc1cc2c(s1)CCSC2 | C=CC[C@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc(C(=O)OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
99,785,672 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 1 |
217,822,219 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cccnc3C(=O)N[Dy])n2)n1 | HSA | 1 |
74,989,531 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cncc(F)c1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
81,835,550 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | NCC1CC2(CC2)CO1 | CCOc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(CC4)CO3)n2)c1 | sEH | 1 |
83,252,711 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC(=N)CCCN)n2)o1 | sEH | 1 |
156,995,666 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCc1ncc[nH]1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
105,417,671 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | sEH | 1 |
146,136,366 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
265,504,751 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)cc1CO | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2CO)n1)N[Dy] | sEH | 1 |
83,043,002 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | COC1CCC(CCN)CC1 | COc1cc(F)ccc1Nc1nc(NCCC2CCC(OC)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
270,908,915 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC/C=C/Br)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | sEH | 1 |
82,903,235 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)cn1 | sEH | 1 |
83,591,390 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,595,995 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.NCc1nnc2ncccn12 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | HSA | 1 |
82,797,536 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CC12CCC(CN)(C1)OC2.Cl | C#Cc1ccc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
86,134,878 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCCS(=O)Cc1ccccc1 | CC1(C)OB(c2ccc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)cc2)OC1(C)C | BRD4 | 1 |
83,521,211 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
285,142,266 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Nc1cccc(N2CCOCC2)c1 | O=C1CC[C@@H](CNc2nc(Nc3cccc(N4CCOCC4)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)N1 | BRD4 | 1 |
18,385,998 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | Nc1cc(F)c(F)c(F)c1 | CC(C)CC(Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
176,490,541 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3nncs3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
211,833,253 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2ncoc2c1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc3ncoc3c2)n1 | HSA | 1 |
187,558,509 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)n3)cc2)ccn1 | BRD4 | 1 |
17,105,313 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CCOC1 | N#Cc1c[nH]nc1N | CC(C)(C)OCC(Nc1nc(NCCC2CCOC2)nc(Nc2n[nH]cc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
168,285,400 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)cc1C | HSA | 1 |
131,796,793 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3ncc([N+](=O)[O-])s3)n2)C1 | HSA | 1 |
67,070,934 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(C[C@H](Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
166,962,062 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cc[nH]n1 | COc1ccc(O)c(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | sEH | 1 |
187,990,341 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1=O | BRD4 | 1 |
180,271,823 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)CCN1 | sEH | 1 |
100,440,334 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cc1cscc1CN | COC1(C(F)(F)CNc2nc(NCc3cscc3C)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CCOCC1 | HSA | 1 |
82,796,198 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | C#CCOc1cccc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
187,179,505 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
17,687,823 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | CC(CN)c1nccs1 | COc1ccc(CNc2nc(NCC(C)c3nccs3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
187,625,562 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cccc2ncccc12 | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
51,073,545 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(Br)cn2ccnc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc(Br)cn3ccnc23)n1 | BRD4 | 1 |
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