Ligand |
||
 | ||
| Ligand Name: TL10-92 | ||
| Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)cc1 | ||
| Standard InChI: InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29) | ||
| HET Code: T92 | PubChem: 132819859 | |
| DrugBank: - | ChEMBL: CHEMBL3884569 | |
| Molecular Formula: C24H25ClN6O2 | Mol. Weight: 464.17276 | logP: 4.4604 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 82.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 174 | A | 25.14 | 12.54 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3.3 nM |