id
int64 | buildingblock1_smiles
string | buildingblock2_smiles
string | buildingblock3_smiles
string | molecule_smiles
string | protein_name
string | binds
int64 |
|---|---|---|---|---|---|---|
295,246,800 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nccs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nccs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,801 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nccs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nccs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,802 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nccs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nccs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,803 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,804 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,805 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,806 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(Cl)c1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(Cl)c2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,807 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(Cl)c1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(Cl)c2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,808 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc(Cl)c1Cl | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(Cl)c2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,809 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]cnc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,810 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]cnc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,811 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]cnc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,812 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]ncc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc3[nH]ncc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,813 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]ncc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc3[nH]ncc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,814 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2[nH]ncc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc3[nH]ncc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,815 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2c1ncn2C1CCCCO1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,816 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2c1ncn2C1CCCCO1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | HSA | 0 |
295,246,817 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1ncnc2c1ncn2C1CCCCO1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | sEH | 0 |
295,246,818 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnc(S)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc(S)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,819 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnc(S)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc(S)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,820 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnc(S)s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc(S)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,821 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nncs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nncs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,822 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nncs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nncs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,823 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nncs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nncs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,824 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnn[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnn[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,825 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnn[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnn[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,826 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nnn[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnn[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |
295,246,827 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | BRD4 | 0 |
295,246,828 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
295,246,829 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1noc2ccc(F)cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | sEH | 0 |