Ligand |
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| Ligand Name: ALAREMYCIN 2 | ||
| Canonical SMILES: CC(=O)N[C@H](C)C(=O)CCC([O-])=O | ||
| Standard InChI: InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/p-1/t5-/m1/s1 | ||
| HET Code: AYC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H12NO4- | Mol. Weight: 186.07718 | logP: -1.3898 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 86.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 260 | A | 17.32 | 3.48 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1330000 nM |