Ligand |
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| Ligand Name: H3B-6527 | ||
| Canonical SMILES: CCN1CCN(CC1)c1ccc(Nc2cc(ncn2)N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c(NC(=O)C=C)c1 | ||
| Standard InChI: InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34) | ||
| HET Code: 9ES | PubChem: 118029202 | |
| DrugBank: DB15169 | ChEMBL: CHEMBL3939295 | |
| Molecular Formula: C29H34Cl2N8O4 | Mol. Weight: 628.208 | logP: 5.4789 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 10 | TPSA: 124.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 563 | A | 39.91 | 10.69 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 320 nM |