Ligand |
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| Ligand Name: (4S,7S,17S)-17-(3-chlorophenyl)-4-(2-methylpropyl)-2,5,10-trioxo-1-oxa-3,6,11-triazacycloheptadecane-7-carbaldehyde | ||
| Canonical SMILES: CC(C)C[C@@H]1NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O | ||
| Standard InChI: InChI=1S/C24H34ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14-16,19-21H,3-5,9-13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1 | ||
| HET Code: V56 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H34ClN3O5 | Mol. Weight: 479.2187 | logP: 3.6761 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 10.58 | 14.39 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1500 nM |