Ligand |
||
 | ||
| Ligand Name: SB1-G-23 | ||
| Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@@H]5CCN(C5)C(=O)C=C)n4)c3)cc2C(F)(F)F)CC1 | ||
| Standard InChI: InChI=1S/C33H38F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h4,6-10,12,18-19,26H,1,5,11,13-17,20-21H2,2-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1 | ||
| HET Code: OQ2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H38F3N7O3 | Mol. Weight: 637.2988 | logP: 5.18472 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 10 | TPSA: 102.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | B | 7.98 | 11.82 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |