Ligand |
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| Ligand Name: N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide | ||
| HET ID: A6I | PubChem: 145865297 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: ONC(=O)c1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C | ||
| Standard InChI: InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1 | ||
| Molecular Formula: C25H32N4O6 | Mol. Weight: 484.54477 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 3.8312 |
| HBD: 5 | HBA: 10 | TPSA: 145.86 |
| #Bonds: 38 | #Rotatable Bonds: 16 | Shape Complexity: 0.36 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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