Ligand |
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| Ligand Name: PF-3845 | ||
| Canonical SMILES: FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(CC3)C(=O)Nc4cccnc4 | ||
| Standard InChI: InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32) | ||
| HET Code: PIX | PubChem: 25154867 | |
| DrugBank: - | ChEMBL: CHEMBL1651524 | |
| Molecular Formula: C24H23F3N4O2 | Mol. Weight: 456.1773 | logP: 5.7743 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 67.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 241 | A | 13.19 | - | Carbamide |  |
Binding Affinity |
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