Ligand |
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| Ligand Name: MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc2ccccc2 | ||
| Standard InChI: InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1 | ||
| HET Code: BLN | PubChem: 5287799 | |
| DrugBank: DB03767 | ChEMBL: CHEMBL153813 | |
| Molecular Formula: C21H30N4O4 | Mol. Weight: 402.2267 | logP: 1.66808 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 103.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.18 | 12.62 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 0.3 nM |
| BindingDB | Kd : 0.3 nM , IC50 : 19 nM |