Ligand |
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| Ligand Name: CNX 774 | ||
| Canonical SMILES: CNC(=O)c1cc(ccn1)Oc2ccc(cc2)Nc3ncc(F)c(n3)Nc4cccc(c4)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34) | ||
| HET Code: 7G8 | PubChem: 59174579 | |
| DrugBank: - | ChEMBL: CHEMBL2216827 | |
| Molecular Formula: C26H22FN7O3 | Mol. Weight: 499.17682 | logP: 4.7743 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 9 | TPSA: 130.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 32.15 | 11.39 | Vinyl Carbonyl |  |
Binding Affinity |
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