Ligand |
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| Ligand Name: LN2899 | ||
| Canonical SMILES: COCCSc1nc(-c2ccc(F)cc2)c([nH]1)-c3ccnc(c3)Nc4cc(NC(=O)C=C)ccc4OC | ||
| Standard InChI: InChI=1S/C27H26FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h4-12,15-16H,1,13-14H2,2-3H3,(H,29,31)(H,30,34)(H,32,33) | ||
| HET Code: QP1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H26FN5O3S | Mol. Weight: 519.174 | logP: 5.893 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 101.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | C | 23.6 | 13.05 | Vinyl Carbonyl |  |
Binding Affinity |
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