Ligand |
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| Ligand Name: D-LEUCINE | ||
| Canonical SMILES: CC(C)C[C@@H](N)C(O)=O | ||
| Standard InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 | ||
| HET Code: DLE | PubChem: 439524 | |
| DrugBank: DB01746 | ChEMBL: CHEMBL1232258 | |
| Molecular Formula: C6H13NO2 | Mol. Weight: 131.09464 | logP: 0.4444 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 63.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 63 | A | 15.29 | - | Carboxylic Acid |  |
Binding Affinity |
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