Search is not available for this dataset
id
int64 | buildingblock1_smiles
string | buildingblock2_smiles
string | buildingblock3_smiles
string | molecule_smiles
string | protein_name
string | binds
int64 |
|---|---|---|---|---|---|---|
295,246,000 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cc(F)c(Cl)cc1F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,001 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cc(F)c(Cl)cc1F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,002 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cc2ccccc2[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,003 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cc2ccccc2[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,004 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cc2ccccc2[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,005 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,006 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,007 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,008 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,009 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,010 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccc[nH]c1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,011 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cccc2cc[nH]c12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,012 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cccc2cc[nH]c12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,013 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cccc2cc[nH]c12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,014 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccsc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,015 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccsc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,016 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ccsc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,017 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cnc(Cl)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cnc(Cl)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,018 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cnc(Cl)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cnc(Cl)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,019 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cnc(Cl)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cnc(Cl)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,020 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cscc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,021 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cscc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,022 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1cscc1C(F)(F)F | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,023 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc(-c2ccco2)n[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,024 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc(-c2ccco2)n[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,025 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc(-c2ccco2)n[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,026 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2cc(F)ccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,027 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2cc(F)ccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,028 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2cc(F)ccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,029 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,030 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,031 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,032 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,033 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,034 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nc2ccccc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3o2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,035 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ncon1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ncon2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,036 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ncon1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ncon2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,037 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1ncon1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ncon2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,038 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,039 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,040 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,041 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2ncccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,042 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2ncccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,043 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1nnc2ncccn12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,044 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc(C2CCOCC2)n1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,045 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc(C2CCOCC2)n1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,046 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc(C2CCOCC2)n1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,047 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,048 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,049 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.NCc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,050 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cc(O)ccn1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2cc(O)ccn2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,051 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cc(O)ccn1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2cc(O)ccn2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,052 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cc(O)ccn1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2cc(O)ccn2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,053 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1ccc(O)cc1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,054 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1ccc(O)cc1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,055 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1ccc(O)cc1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,056 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,057 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,058 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,059 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)[nH]c1=O | BRD4 | 0 |
295,246,060 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
295,246,061 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)[nH]c1=O | sEH | 0 |
295,246,062 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
295,246,063 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 0 |
295,246,064 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc(=O)n(C)c1=O | sEH | 0 |
295,246,065 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
295,246,066 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | HSA | 0 |
295,246,067 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | sEH | 0 |
295,246,068 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | BRD4 | 0 |
295,246,069 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | HSA | 0 |
295,246,070 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | sEH | 0 |
295,246,071 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)CCCO2)cn1 | BRD4 | 0 |
295,246,072 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)CCCO2)cn1 | HSA | 0 |
295,246,073 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
295,246,074 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
295,246,075 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | HSA | 0 |
295,246,076 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | sEH | 0 |
295,246,077 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
295,246,078 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | HSA | 0 |
295,246,079 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | sEH | 0 |
295,246,080 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | BRD4 | 0 |
295,246,081 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | HSA | 0 |
295,246,082 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | sEH | 0 |
295,246,083 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | BRD4 | 0 |
295,246,084 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | HSA | 0 |
295,246,085 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | sEH | 0 |
295,246,086 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
295,246,087 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
295,246,088 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | sEH | 0 |
295,246,089 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
295,246,090 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)ccc21 | HSA | 0 |
295,246,091 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(Nc4noc5ccc(F)cc45)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)ccc21 | sEH | 0 |
295,246,092 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
295,246,093 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
295,246,094 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | sEH | 0 |
295,246,095 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
295,246,096 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
295,246,097 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | sEH | 0 |
295,246,098 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
295,246,099 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |