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Compile Data Set for Download or QSAR

Found 12 hits of ic50 for monomerid = 35525   
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))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 2.60n/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)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 350n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 404n/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)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 450n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 450n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 in presence of BSA


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Proprotein convertase subtilisin/kexin type 7


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universidade Estadual Paulista

Curated by ChEMBL


Assay Description
Inhibition of recombinant type 8 subtilisin using Arg-Glu-(EDANS)- Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DALBCYL)-Arg fluorogenic substrate preincubat...


J Nat Prod 74: 1353-7 (2011)


Article DOI: 10.1021/np1005983
BindingDB Entry DOI: 10.7270/Q2PZ596S
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 1.51E+4n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem 16: 3456-61 (2008)


Article DOI: 10.1016/j.bmc.2005.09.048
BindingDB Entry DOI: 10.7270/Q2474C5K
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 3.99E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Francisella tularensis subsp. tularensis (strain S...)
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 4.70E+4n/an/an/an/an/an/a



Naval Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate assessed a...


J Med Chem 56: 5275-87 (2014)


Article DOI: 10.1021/jm4001242
BindingDB Entry DOI: 10.7270/Q2D79CTG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Integration of DNA by HIV -1 integrase


J Med Chem 40: 242-9 (1997)


Article DOI: 10.1021/jm960450v
BindingDB Entry DOI: 10.7270/Q2DN444V
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against 3'-processing of DNA by HIV-1 integrase


J Med Chem 40: 242-9 (1997)


Article DOI: 10.1021/jm960450v
BindingDB Entry DOI: 10.7270/Q2DN444V
More data for this
Ligand-Target Pair