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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C1' and Ligand = 'BDBM50466711'   
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
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))		BDBM50466711
PNG
(CHEMBL4290009)
Show SMILES CCCc1nn(C2CCCC2)c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O |t:15|
Show InChI InChI=1S/C22H25N5O5/c1-3-6-15-19-18(12-9-16(27(29)30)20(28)17(10-12)31-2)14(11-23)21(24)32-22(19)26(25-15)13-7-4-5-8-13/h9-10,13,18,28H,3-8,24H2,1-2H3
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Article
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n/an/a 1.05E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...

Bioorg Med Chem 26: 5934-5943 (2018)


Article DOI: 10.1016/j.bmc.2018.10.044
BindingDB Entry DOI: 10.7270/Q2NV9MZJ
More data for this
Ligand-Target Pair