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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 180.1
BDBM4375
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Wt: 358.4
BDBM86084
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Wt: 332.3
BDBM86026
Wt: 226.2
BDBM86089
Wt: 242.2
BDBM86090
Wt: 258.7
BDBM86010
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Wt: 285.2
BDBM86101
Wt: 293.2
BDBM86106
Wt: 293.1
BDBM86012
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Wt: 270.2
BDBM50009001
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Wt: 360.3
BDBM50133496
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Wt: 347.1
BDBM50037300
Wt: 361.1
BDBM50037323
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Wt: 342.3
BDBM50025848
Wt: 302.3
BDBM32020
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Displayed 1 to 15 (of 70 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 195 hits in this display   
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
Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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PubMed
232n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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260n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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570 -35.6n/an/an/an/an/a7.525



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)


Article DOI: 10.3109/14756366.2011.650168
BindingDB Entry DOI: 10.7270/Q2RF5SZW
More data for this
Ligand-Target Pair
β-Carbonic anhydrase 2 (CA 2)


(Mycobacterium tuberculosis)
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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590 -35.6n/an/an/an/an/a7.525



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)


Article DOI: 10.3109/14756366.2011.650168
BindingDB Entry DOI: 10.7270/Q2RF5SZW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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600n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human 15-lipoxygenase


J Med Chem 54: 5485-97 (2011)


Article DOI: 10.1021/jm2005089
BindingDB Entry DOI: 10.7270/Q25T3KVT
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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1.22E+3n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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1.60E+3n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet-type 12-lipoxygenase


J Med Chem 54: 5485-97 (2011)


Article DOI: 10.1021/jm2005089
BindingDB Entry DOI: 10.7270/Q25T3KVT
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.61E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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2.38E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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4.33E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Non-competitive inhibition of JMJD2E relative to alpha-ketoglutarate


Bioorg Med Chem 19: 3625-36 (2011)


Article DOI: 10.1016/j.bmc.2011.01.046
BindingDB Entry DOI: 10.7270/Q23X870S
More data for this
Ligand-Target Pair
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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5.92E+3 -29.8n/an/an/an/an/a7.525



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)


Article DOI: 10.3109/14756366.2011.650168
BindingDB Entry DOI: 10.7270/Q2RF5SZW
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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6.42E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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6.49E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA5A by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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7.33E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA6 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50133496
PNG
((2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydr...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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7.50E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research Centre Zagreb

Curated by ChEMBL


Assay Description
Inhibition of human Fyn expressed in Sf9 cells at 10 umol/L by ELISA


J Med Chem 50: 1090-100 (2007)


Article DOI: 10.1021/jm0607202
BindingDB Entry DOI: 10.7270/Q2F190H4
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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7.87E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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8.71E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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8.71E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA14 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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9.06E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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9.06E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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PubMed
9.08E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA5B by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA3 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.01E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50133496
PNG
((2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydr...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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1.02E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research Centre Zagreb

Curated by ChEMBL


Assay Description
Inhibition of human Fyn expressed in Sf9 cells at 30 umol/L by ELISA


J Med Chem 50: 1090-100 (2007)


Article DOI: 10.1021/jm0607202
BindingDB Entry DOI: 10.7270/Q2F190H4
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.09E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse CA13 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.09E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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1.80E+4n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86010
PNG
(Chalcone, 10)
Show SMILES Oc1ccc(Cl)cc1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C15H11ClO2/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,18H/b8-6+
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5.76E+4 -24.2n/an/an/an/an/a8.025



Quaid-i-Azam University



Assay Description
In vitro lipoxygenase inhibition assay, lipoxygenase inhibiting activity was convenintly measured by slightly modifying the spectrometic method devel...


J Enzyme Inhib Med Chem 20: 41-7 (2005)


Article DOI: 10.1080/14756360400015231
BindingDB Entry DOI: 10.7270/Q2FX781C
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86012
PNG
(Chalcone, 11)
Show SMILES Oc1ccc(Cl)cc1C(=O)\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+
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7.17E+4 -23.7n/an/an/an/an/a8.025



Quaid-i-Azam University



Assay Description
In vitro lipoxygenase inhibition assay, lipoxygenase inhibiting activity was convenintly measured by slightly modifying the spectrometic method devel...


J Enzyme Inhib Med Chem 20: 41-7 (2005)


Article DOI: 10.1080/14756360400015231
BindingDB Entry DOI: 10.7270/Q2FX781C
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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4.00E+5n/a 1.20E+6n/an/an/an/an/an/a



Hebrew University of Jerusalem



Assay Description
The activity of EGFR, preactivated with EGF, is measured by its ability to transfer terminal phosphate from [gamma-32P]ATP to poly(GAT) substrate.


J Med Chem 32: 2344-52 (1989)


Article DOI: 10.1021/jm00130a020
BindingDB Entry DOI: 10.7270/Q2G44NHF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells


J Nat Prod 55: 1529-1560 (1992)


Article DOI: 10.1021/np50089a001
BindingDB Entry DOI: 10.7270/Q2J966CC
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 2.60n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of rat intestinal sucrase expressed in human Caco2 cells


J Nat Prod 61: 1413-5 (1999)


Article DOI: 10.1021/np980163p
BindingDB Entry DOI: 10.7270/Q2HX1CFB
More data for this
Ligand-Target Pair
Sucrase-isomaltase


(Homo sapiens)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 3.5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human intestinal sucrase in human Caco2 cell membrane


J Nat Prod 61: 1413-5 (1999)


Article DOI: 10.1021/np980163p
BindingDB Entry DOI: 10.7270/Q2HX1CFB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 10n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of MMP9 in human Hep3B cells using gelatin as substrate


Bioorg Med Chem Lett 23: 1206-11 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.027
BindingDB Entry DOI: 10.7270/Q2H996JF
More data for this
Ligand-Target Pair
Arachidonate 12-lipoxygenase


(Rattus norvegicus)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 15n/an/an/an/an/an/a



Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 12-lipoxygenase in rat platelet rich plasma


J Med Chem 34: 1503-5 (1991)


Article DOI: 10.1021/jm00108a039
BindingDB Entry DOI: 10.7270/Q22Z14G6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 21n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins


Bioorg Med Chem Lett 23: 1206-11 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.027
BindingDB Entry DOI: 10.7270/Q2H996JF
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 24n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins


Bioorg Med Chem Lett 23: 1206-11 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.027
BindingDB Entry DOI: 10.7270/Q2H996JF
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound


J Med Chem 32: 1190-7 (1989)


Article DOI: 10.1021/jm00126a008
BindingDB Entry DOI: 10.7270/Q2ST7NVR
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against LTB4 in human PMN


J Med Chem 35: 1299-318 (1992)


Article DOI: 10.1021/jm00085a019
BindingDB Entry DOI: 10.7270/Q25X27WS
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined


J Med Chem 36: 3904-9 (1994)


Article DOI: 10.1021/jm00076a019
BindingDB Entry DOI: 10.7270/Q2MS3RT4
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human reticulocyte 12/15-lipoxygenase using arachidonic acid/linoleic acid as substrate by fluorescence assay


J Med Chem 57: 4035-48 (2014)


Article DOI: 10.1021/jm401915r
BindingDB Entry DOI: 10.7270/Q26T0P58
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Hoechst-Roussel Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant


J Med Chem 39: 246-52 (1996)


Article DOI: 10.1021/jm950563z
BindingDB Entry DOI: 10.7270/Q22806PF
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Tahitian Noni International

Curated by ChEMBL


Assay Description
Inhibition of 5LOX in human PBMC by EIA assay


J Nat Prod 70: 859-62 (2007)


Article DOI: 10.1021/np0605539
BindingDB Entry DOI: 10.7270/Q2J38S79
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 160n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibition against 5-lipoxygenase from guinea pig polymorphonuclear lymphocytes


J Med Chem 33: 1186-94 (1990)


Article DOI: 10.1021/jm00166a016
BindingDB Entry DOI: 10.7270/Q2TB15WM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 239n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins


Bioorg Med Chem Lett 23: 1206-11 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.027
BindingDB Entry DOI: 10.7270/Q2H996JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 250n/an/an/an/an/an/a



Universidad de Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of 15-hLO1


Bioorg Med Chem 15: 7408-25 (2007)


Article DOI: 10.1016/j.bmc.2007.07.036
BindingDB Entry DOI: 10.7270/Q2RN37KN
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase, type II


(Rattus norvegicus)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 260n/an/an/an/an/an/a



Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 15-lipoxygenase in rat polymorphonuclear leukocytes


J Med Chem 34: 1503-5 (1991)


Article DOI: 10.1021/jm00108a039
BindingDB Entry DOI: 10.7270/Q22Z14G6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



Centre de Recherches de Vitry

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)


J Med Chem 33: 2744-9 (1990)


Article DOI: 10.1021/jm00172a010
BindingDB Entry DOI: 10.7270/Q2MK6BVP
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 380n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX


Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Bos taurus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).


J Med Chem 36: 4099-107 (1994)


Article DOI: 10.1021/jm00077a015
BindingDB Entry DOI: 10.7270/Q2G44PC2
More data for this
Ligand-Target Pair
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