Ligand |
||
Ligand Name: LN-1-255 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1070 | PubChem: 10006540 | |
Synonym(s):
|
||
DrugBank: - | ChEMBL: CHEMBL1257120 | |
Canonical SMILES: C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
Standard InChI: InChI=1S/C22H20N2O9S/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30)/b14-10-/t18-,20+,22-/m0/s1 | ||
Molecular Formula: C22H20N2O9S | Mol. Weight: 488.08896 | logP: 0.4707 |
HBD: 3 | HBA: 9 | |
#Rotatable Bonds: 6 | TPSA: 171.4 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Beta-lactamase SHV-1 | P0AD64 (BLA1_KLEPN) | Klebsiella pneumoniae | 3D4F | LN1 | Kd : 19 nM | PDBBind | SHOW |