Ligand |
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| Ligand Name: FM409 | ||
| Canonical SMILES: CN(C)C(=O)C(/C#N)=C\c(o1)ccc1-c(n2[C@H]3CCCC[C@H]3C)nc(c24)cnc5c4cc[nH]5 | ||
| Standard InChI: InChI=1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12-/t15-,20+/m1/s1 | ||
| HET Code: 79S | PubChem: 122197585 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H26N6O2 | Mol. Weight: 442.21173 | logP: 4.91898 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 103.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 23.31 | 13.71 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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