Ligand |
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| Ligand Name: 4-chloro-3-{[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy}benzoic acid | ||
| Canonical SMILES: OC(=O)c1ccc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 | ||
| Standard InChI: InChI=1S/C18H20ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1 | ||
| HET Code: ACF | PubChem: 11406276 | |
| DrugBank: - | ChEMBL: CHEMBL378867 | |
| Molecular Formula: C18H20ClN3O4 | Mol. Weight: 377.11423 | logP: 2.05218 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 102.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | A | 21.71 | - | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.82 nM |
| BindingDB | Ki : 0.82 nM |