Ligand |
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| Ligand Name: TL11-128 | ||
| Canonical SMILES: Cn1cc(cn1)Nc2ncc(Cl)c(n2)Oc3ccccc3NC(=O)C=C | ||
| Standard InChI: InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23) | ||
| HET Code: 6L4 | PubChem: 132819865 | |
| DrugBank: - | ChEMBL: CHEMBL3884143 | |
| Molecular Formula: C17H15ClN6O2 | Mol. Weight: 370.0945 | logP: 3.5239 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 93.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 174 | A | 36.49 | 12.1 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 7.3 nM |