Ligand |
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| Ligand Name: 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | ||
| Canonical SMILES: O1COc(c12)cc(cc2)CN(c3c(F)cnc(n3)C#N)CCOc4ccccc4 | ||
| Standard InChI: InChI=1S/C21H17FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10,12H,8-9,13-14H2 | ||
| HET Code: GH4 | PubChem: 137653100 | |
| DrugBank: - | ChEMBL: CHEMBL4094982 | |
| Molecular Formula: C21H17FN4O3 | Mol. Weight: 392.12848 | logP: 3.30168 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 80.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.48 | 13.09 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 77 nM |