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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'NAD(P)H dehydrogenase [quinone] 1' and Ligand = 'BDBM35535'   
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
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35535
PNG
(symmetric dicoumarol analogue, 11)
Show SMILES COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC
Show InChI InChI=1S/C23H20O10/c1-28-16-6-10-14(8-18(16)30-3)32-22(26)12(20(10)24)5-13-21(25)11-7-17(29-2)19(31-4)9-15(11)33-23(13)27/h6-9,24-25H,5H2,1-4H3
PDB
MMDB

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KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 62n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35535
PNG
(symmetric dicoumarol analogue, 11)
Show SMILES COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC
Show InChI InChI=1S/C23H20O10/c1-28-16-6-10-14(8-18(16)30-3)32-22(26)12(20(10)24)5-13-21(25)11-7-17(29-2)19(31-4)9-15(11)33-23(13)27/h6-9,24-25H,5H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair