Ligand |
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| Ligand Name: (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE | ||
| Canonical SMILES: CCCC[C@@H](C=O)NC(=O)O[C@@H](C(C)C)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1 | ||
| HET Code: CT1 | PubChem: 10062713 | |
| DrugBank: DB07592 | ChEMBL: CHEMBL113948 | |
| Molecular Formula: C18H27NO3 | Mol. Weight: 305.1991 | logP: 3.7376 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 9 | TPSA: 55.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 15.76 | 12.61 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.5 nM |
| BindingDB | IC50 : 0.5 nM |