Ligand |
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| Ligand Name: 3-tert-butyl-4-{[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy}benzoic acid | ||
| Canonical SMILES: CC(C)(C)c1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O | ||
| Standard InChI: InChI=1S/C22H29N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,13H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1 | ||
| HET Code: ADF | PubChem: 11292489 | |
| DrugBank: - | ChEMBL: CHEMBL382003 | |
| Molecular Formula: C22H29N3O4 | Mol. Weight: 399.21582 | logP: 2.69628 |
| 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 | 20.88 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 3.8 nM |
| BindingDB | Ki : 3.8 nM |