Ligand |
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| Ligand Name: FT827 | ||
| Canonical SMILES: Cn1ncc(c12)c(=O)n(cn2)CC3(O)CCN(CC3)C(=O)c4ccc(cc4)-c5ccccc5NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C27H28N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h3-11,16,18,30,36H,1,12-15,17H2,2H3 | ||
| HET Code: 8WN | PubChem: 121435663 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H28N6O5S | Mol. Weight: 548.1842 | logP: 2.3495 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 139.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 223 | A | 40.4 | 11.56 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 7800 nM |