Ligand |
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| Ligand Name: (1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide | ||
| Canonical SMILES: c1ccccc1[C@H]2C[C@@H]2C(=O)NNC(=O)CCl | ||
| Standard InChI: InChI=1S/C12H13ClN2O2/c13-7-11(16)14-15-12(17)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,17)/t9-,10+/m1/s1 | ||
| HET Code: J4Y | PubChem: 689550 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H13ClN2O2 | Mol. Weight: 252.06656 | logP: 1.1763 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 58.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 6.01 | 12.88 | Halomethyl Carbonyl |  |
Binding Affinity |
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