Ligand |
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| Ligand Name: N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE | ||
| Canonical SMILES: N#CN1C[C@@H](CC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1 | ||
| HET Code: NBL | PubChem: 5288988 | |
| DrugBank: DB03456 | ChEMBL: CHEMBL1234636 | |
| Molecular Formula: C19H26N4O3 | Mol. Weight: 358.2005 | logP: 1.99908 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 94.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.95 | 11.94 | Cyanamide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 19 nM |