Ligand |
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| Ligand Name: 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | ||
| Canonical SMILES: O=Cc1cccc(c1)-c([nH]2)c(C#N)c(c23)c(N)nc(n3)N | ||
| Standard InChI: InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20) | ||
| HET Code: OZJ | PubChem: 118708722 | |
| DrugBank: - | ChEMBL: CHEMBL3318211 | |
| Molecular Formula: C14H10N6O | Mol. Weight: 278.0916 | logP: 1.47348 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 134.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 168 | A | 35.14 | 15.43 | Aldehyde |  |
Binding Affinity |
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