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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine kinase' and Ligand = 'BDBM50524382'   
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
Adenosine kinase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50524382
PNG
(CHEMBL4559996)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)-c1ccsc1 |r|
Show InChI InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
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n/an/a 197n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli...

J Med Chem 62: 4483-4499 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00020
BindingDB Entry DOI: 10.7270/Q2028VZ7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)