Ligand |
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| Ligand Name: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE | ||
| Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)-c3ccccc3 | ||
| Standard InChI: InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1 | ||
| HET Code: JNH | PubChem: 16755651 | |
| DrugBank: - | ChEMBL: CHEMBL200347 | |
| Molecular Formula: C20H21N3O | Mol. Weight: 319.16846 | logP: 2.73798 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 70.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | I | 19.41 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13 nM |