Ligand |
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| Ligand Name: 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)NNC(=O)c2cccc(c2)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1 | ||
| HET Code: IN3 | PubChem: 5288632 | |
| DrugBank: - | ChEMBL: CHEMBL340191 | |
| Molecular Formula: C29H33N5O6 | Mol. Weight: 547.2431 | logP: 3.5819 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 146.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 25 | A | 15.18 | 12.97 | Hydrazide |  |
Binding Affinity |
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