Ligand |
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| Ligand Name: 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1 | ||
| HET Code: INA | PubChem: 5288634 | |
| DrugBank: DB03891 | ChEMBL: CHEMBL115357 | |
| Molecular Formula: C29H40N6O7 | Mol. Weight: 584.29584 | logP: 3.0302 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 175.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 25 | A | 15.93 | 12.71 | Hydrazide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.7 nM |