Ligand |
||
 | ||
| Ligand Name: 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE | ||
| Canonical SMILES: CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1 | ||
| HET Code: CT2 | PubChem: 10062714 | |
| DrugBank: DB07593 | ChEMBL: CHEMBL117658 | |
| Molecular Formula: C19H27NO3 | Mol. Weight: 317.1991 | logP: 4.0258 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 55.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 15.17 | 12.81 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.35 nM |
| BindingDB | IC50 : 0.35 nM |