Ligand |
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| Ligand Name: methyl 4-[({[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate | ||
| Canonical SMILES: COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)cc1 | ||
| Standard InChI: InChI=1S/C20H25N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-10,12H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1 | ||
| HET Code: AAF | PubChem: 11596451 | |
| DrugBank: - | ChEMBL: CHEMBL210193 | |
| Molecular Formula: C20H25N5O4 | Mol. Weight: 399.19064 | logP: 1.22988 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 123.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | B | 20.39 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 6.7 nM |
| BindingDB | Ki : 6.7 nM |