Ligand |
||
 | ||
| Ligand Name: DL-AZIDAP | ||
| Canonical SMILES: N[C@@H](CCC[C@@]1(CN1)C(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8+/m0/s1 | ||
| HET Code: ZDR | PubChem: 11701228 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H14N2O4 | Mol. Weight: 202.09535 | logP: -1.0048 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 122.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | CYS 217 | A | 11.2 | 15.38 | Aziridine |  |
Binding Affinity |
||
- |