Ligand |
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| Ligand Name: (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one | ||
| Canonical SMILES: C=CC(=O)N1CCC[C@H](C1)n(c(c23)ncnc3N)nc2-c4cccc(c45)cccc5 | ||
| Standard InChI: InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1 | ||
| HET Code: 6HL | PubChem: 137348470 | |
| DrugBank: - | ChEMBL: CHEMBL4095447 | |
| Molecular Formula: C23H22N6O | Mol. Weight: 398.18552 | logP: 3.5782 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 89.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | A | 17.21 | 10.45 | Vinyl Carbonyl |  |
Binding Affinity |
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