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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Toxin A' and Ligand = 'BDBM50507121'   
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)		BDBM50507121
PNG
(CHEMBL4589634)
Show SMILES COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C30H23ClF3N5O4/c1-43-25-12-17(5-8-22(25)27(40)38-26-10-6-18(15-36-26)30(32,33)34)16-39-24(14-20-4-2-3-11-35-20)28(41)37-23-13-19(31)7-9-21(23)29(39)42/h2-13,15,24H,14,16H2,1H3,(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 3.10E+4n/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