Ligand |
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| Ligand Name: LN2057 | ||
| Canonical SMILES: COc1ccc(NC(=O)C=C)cc1Nc2cc(ccn2)-c3[nH]c(SC)nc3-c4ccc(F)cc4 | ||
| Standard InChI: InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31) | ||
| HET Code: QQJ | PubChem: 134959408 | |
| DrugBank: - | ChEMBL: CHEMBL4098072 | |
| Molecular Formula: C25H22FN5O2S | Mol. Weight: 475.14783 | logP: 5.8764 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 91.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | D | 23.26 | 12.9 | Vinyl Carbonyl |  |
Binding Affinity |
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