Ligand |
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| Ligand Name: LN2380 | ||
| Canonical SMILES: COc1ccc(NC(=O)C=C)cc1Nc2cc(ccn2)-c3nc(CCCO)[nH]c3-c4ccc(F)cc4 | ||
| Standard InChI: InChI=1S/C27H26FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h3,6-13,15-16,34H,1,4-5,14H2,2H3,(H,29,31)(H,30,35)(H,32,33) | ||
| HET Code: QQM | PubChem: 135313938 | |
| DrugBank: - | ChEMBL: CHEMBL4100860 | |
| Molecular Formula: C27H26FN5O3 | Mol. Weight: 487.20197 | logP: 5.0794 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 112.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | D | 22.62 | 14.22 | Vinyl Carbonyl |  |
Binding Affinity |
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