Ligand |
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| Ligand Name: 2-[4-({2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid | ||
| Canonical SMILES: CC1(CCN(CC1)c1cc(ccn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C | ||
| Standard InChI: InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1 | ||
| HET Code: AXD | PubChem: 16049769 | |
| DrugBank: - | ChEMBL: CHEMBL386369 | |
| Molecular Formula: C21H25N5O3 | Mol. Weight: 395.19574 | logP: 1.24468 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 109.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 630 | B | 19.59 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1 nM |