Ligand |
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| Ligand Name: N-carbamoyl-D-aspartic acid | ||
| Canonical SMILES: NC(=O)N[C@H](CC(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1 | ||
| HET Code: C5S | PubChem: 1550569 | |
| DrugBank: - | ChEMBL: CHEMBL1742172 | |
| Molecular Formula: C5H8N2O5 | Mol. Weight: 176.04332 | logP: -1.4174 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 129.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 175 | B | 6.47 | 18.48 | Carbamide |  |
Binding Affinity |
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