Ligand
Ligand Name:   Ac-GSL-AOMK
Ligand Type:   non-polymer
Ligand ID:   COVPDB289 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C)cccc1C
Standard InChI:   InChI=1S/C23H33N3O7/c1-13(2)9-17(26-22(31)18(11-27)25-20(30)10-24-16(5)28)19(29)12-33-23(32)21-14(3)7-6-8-15(21)4/h6-8,13,17-18,27H,9-12H2,1-5H3,(H,24,28)(H,25,30)(H,26,31)/t17-,18-/m0/s1
Molecular Formula:   C23H33N3O7 Mol. Weight:   463.23184 logP:   0.17344
HBD:   4 HBA:   7
#Rotatable Bonds:   12 TPSA:   150.9

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Toxin B Q189K3 (Q189K3_CLOD6) Clostridioides difficile (strain 630) (Peptoclostridium difficile) 3PA8 621 IC50 : 1780 nM PDBBind SHOW