Ligand |
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| Ligand Name: 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carbaldehyde | ||
| Canonical SMILES: Cn1c2nc(O)c(C=O)nc2c(=O)n(C)c1=O | ||
| Standard InChI: InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15) | ||
| HET Code: B59 | PubChem: 816897 | |
| DrugBank: - | ChEMBL: CHEMBL567562 | |
| Molecular Formula: C9H8N4O4 | Mol. Weight: 236.05455 | logP: -1.4547 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 1 | TPSA: 107.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 109 | B | 69.98 | 10.04 | Aldehyde |  |
Binding Affinity |
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