Ligand |
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| Ligand Name: TAS-120 | ||
| Canonical SMILES: COc1cc(cc(c1)OC)C#Cc(c(c23)c(N)ncn3)nn2[C@H]4CCN(C4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | ||
| HET Code: TZ0 | PubChem: 71621331 | |
| DrugBank: DB15149 | ChEMBL: CHEMBL3701238 | |
| Molecular Formula: C22H22N6O3 | Mol. Weight: 418.17532 | logP: 1.7849 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 108.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 488 | A | 88.8 | 9.57 | Vinyl Carbonyl |  |
Binding Affinity |
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