Ligand |
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| Ligand Name: PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE | ||
| Canonical SMILES: c1ccccc1C[C@@H](C(=O)CCl)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1 | ||
| HET Code: XVE | PubChem: 99625 | |
| DrugBank: - | ChEMBL: CHEMBL303579 | |
| Molecular Formula: C18H18ClNO3 | Mol. Weight: 331.09753 | logP: 3.332 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 55.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 26.29 | 11.77 | Halomethyl Carbonyl |  |
Binding Affinity |
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