Ligand |
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| Ligand Name: (2S) N-ACETYL-L-ALANYL-L-PHENYLALANYL-CHLOROETHYL KETONE | ||
| Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[C@H](Cl)C)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H21ClN2O3/c1-10(17)15(21)14(9-13-7-5-4-6-8-13)19-16(22)11(2)18-12(3)20/h4-8,10-11,14H,9H2,1-3H3,(H,18,20)(H,19,22)/t10-,11+,14+/m1/s1 | ||
| HET Code: HIN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H21ClN2O3 | Mol. Weight: 324.12408 | logP: 1.4349 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 75.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 57 | B | 76.47 | 6.42 | Halomethyl Carbonyl |  |
Binding Affinity |
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