Ligand |
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| Ligand Name: 2,4-diaminopteridine-6-carbaldehyde | ||
| Canonical SMILES: O=Cc(cn1)nc(c12)c(N)nc(n2)N | ||
| Standard InChI: InChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13) | ||
| HET Code: 7WP | PubChem: 3080607 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H6N6O | Mol. Weight: 190.0603 | logP: -0.6033 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 1 | TPSA: 120.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 14.7 | 5.56 | Aldehyde |  |
Binding Affinity |
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