Ligand |
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| Ligand Name: LL-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: ZDP | PubChem: 11513957 | |
| 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 73 | A | 13.26 | 14.99 | Aziridine |  |
Binding Affinity |
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