Ligand |
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| Ligand Name: 2-Amino-6-(3-formylphenyl)-4-(1-pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | ||
| Canonical SMILES: C1CCCN1c(nc(n2)N)c(c23)c(C#N)c([nH]3)-c4cc(C=O)ccc4 | ||
| Standard InChI: InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23) | ||
| HET Code: NWJ | PubChem: 118708947 | |
| DrugBank: - | ChEMBL: CHEMBL3318494 | |
| Molecular Formula: C18H16N6O | Mol. Weight: 332.13855 | logP: 2.49148 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 111.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 168 | A | 36.4 | 13.67 | Aldehyde |  |
Binding Affinity |
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