Ligand |
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| Ligand Name: 6-CL-IMP | ||
| Canonical SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(Cl)ncnc12 | ||
| Standard InChI: InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||
| HET Code: CPR | PubChem: 188321 | |
| DrugBank: - | ChEMBL: CHEMBL1683023 | |
| Molecular Formula: C10H12ClN4O7P | Mol. Weight: 366.0132 | logP: -0.7918 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 160.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 331 | A | 69.64 | 10.15 | Aryl Halide |  |
Binding Affinity |
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