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6 molecules are shown

Wt: 252.2
BDBM2566
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Wt: 336.2
BDBM35525
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Wt: 364.3
BDBM35526
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Wt: 396.3
BDBM35529
Wt: 436.4
BDBM35536
Wt: 454.4
BDBM50226830
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 2566,35525,35526,35529,35536,50226830   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G-protein coupled receptor 35


(Homo sapiens)
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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39n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(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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600n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


Article DOI: 10.1021/jm000048n
BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(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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1.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity towards cytochrome P450 2C9


J Med Chem 47: 907-14 (2004)


Article DOI: 10.1021/jm030972s
BindingDB Entry DOI: 10.7270/Q2ZK5HF3
More data for this
Ligand-Target Pair
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35529
PNG
(symmetric dicoumarol analogue, 5)
Show SMILES COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-12-16(7-10)28-20(24)14(18(12)22)9-15-19(23)13-6-4-11(27-2)8-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 790n/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)
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
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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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
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n/an/a 3.20E+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
3D
3D Structure (docked)
Quinone reductase 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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35526
PNG
(symmetric dicoumarol analogue, 2)
Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 14n/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))
BDBM35529
PNG
(symmetric dicoumarol analogue, 5)
Show SMILES COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-12-16(7-10)28-20(24)14(18(12)22)9-15-19(23)13-6-4-11(27-2)8-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 6n/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
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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))
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
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n/an/a 144n/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)
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 8.20E+4n/an/an/an/a8.230



University of Karachi



Assay Description
Inhibition assay of enzyme jack bean urease, from Sigma-aldrich.


J Enzyme Inhib Med Chem 19: 367-71 (2004)


Article DOI: 10.1016/j.bioorg.2016.01.007
BindingDB Entry DOI: 10.7270/Q2PR7TJ5
More data for this
Ligand-Target Pair
corticotropin releasing factor-binding protein


(Homo sapiens)
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/an/an/a>5.30E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair
corticotropin releasing factor-binding protein


(Homo sapiens)
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 5.18E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZS3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 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
Human immunodeficiency virus type 1 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>3.00E+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
Quinone reductase 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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 2.90E+4n/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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 3.50E+3n/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)
Quinone reductase 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)
Subtilisin/kexin type 7


(Homo sapiens)
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
Quinone reductase 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)
G-protein coupled receptor 35


(Homo sapiens)
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/an/an/a 1.30E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human GPR35 expressed in HEK293T cells at 5 uM by EYPF-based beta-arrestin-2 luciferase reporter gene assay


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
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/an/an/a 9.78E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment as...


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 8.32E+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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35526
PNG
(symmetric dicoumarol analogue, 2)
Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 5.50E+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
3D
3D Structure (docked)
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
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n/an/a 1.20E+5n/an/an/an/a4.737



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 4: 1401-10 (1996)


Article DOI: 10.1016/j.bmcl.2004.12.068
BindingDB Entry DOI: 10.7270/Q2PZ571Q
More data for this
Ligand-Target Pair
Quinone reductase 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)