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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Toxin A' and Ligand = 'BDBM50507112'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Toxin A


(Peptoclostridium difficile)		BDBM50507112
PNG
(CHEMBL4547929)
Show SMILES FC(F)(F)c1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r|
Show InChI InChI=1S/C29H20Cl2F3N5O3/c30-18-6-8-21-23(12-18)37-27(41)24(13-19-3-1-2-10-35-19)39(28(21)42)15-16-4-7-20(22(31)11-16)26(40)38-25-9-5-17(14-36-25)29(32,33)34/h1-12,14,24H,13,15H2,(H,37,41)(H,36,38,40)/t24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



Venenum Biodesign

Curated by ChEMBL


Assay Description
Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...

Bioorg Med Chem Lett 28: 3601-3605 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.047
BindingDB Entry DOI: 10.7270/Q2KP85FQ
More data for this
Ligand-Target Pair