Ligand |
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| Ligand Name: N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)c2nc(cs2)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1 | ||
| HET Code: IN6 | PubChem: 5288633 | |
| DrugBank: - | ChEMBL: CHEMBL57836 | |
| Molecular Formula: C31H39N5O6S | Mol. Weight: 609.2621 | logP: 5.2588 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 147.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 25 | A | 17.21 | 12.44 | Hydrazide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 10 nM |