Ligand |
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| Ligand Name: 2-chloro-1-(1H-indol-3-yl)ethanone | ||
| Canonical SMILES: c1cccc(c12)[nH]cc2C(=O)CCl | ||
| Standard InChI: InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2 | ||
| HET Code: 2XR | PubChem: 152961 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H8ClNO | Mol. Weight: 193.02943 | logP: 2.5894 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 32.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 70 | B | 38.13 | 12.65 | Halomethyl Carbonyl |  |
Binding Affinity |
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