Ligand |
||
 | ||
| Ligand Name: Acetyl 6-formylpterin | ||
| Canonical SMILES: CC(=O)NC1=NC(=O)C2=C(N1)N=CC(C=O)=N2 | ||
| Standard InChI: InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17) | ||
| HET Code: 30W | PubChem: 135447887 | |
| DrugBank: - | ChEMBL: CHEMBL1742248 | |
| Molecular Formula: C9H7N5O3 | Mol. Weight: 232.179 | logP: 0.8 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 2 | TPSA: 114.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 15.53 | 5.22 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : >200000 nM |