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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Quinone reductase 1)' and Ligand = 'BDBM35536'   
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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35536
PNG
(symmetric dicoumarol analogue, 12)
Show SMILES Oc1c(Cc2c(O)c3ccc4ccccc4c3oc2=O)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C27H16O6/c28-22-18-11-9-14-5-1-3-7-16(14)24(18)32-26(30)20(22)13-21-23(29)19-12-10-15-6-2-4-8-17(15)25(19)33-27(21)31/h1-12,28-29H,13H2
PDB
MMDB

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KEGG

B.MOAD
DrugBank
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.180n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35536
PNG
(symmetric dicoumarol analogue, 12)
Show SMILES Oc1c(Cc2c(O)c3ccc4ccccc4c3oc2=O)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C27H16O6/c28-22-18-11-9-14-5-1-3-7-16(14)24(18)32-26(30)20(22)13-21-23(29)19-12-10-15-6-2-4-8-17(15)25(19)33-27(21)31/h1-12,28-29H,13H2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 370n/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
3D
3D Structure (docked)