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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 144.2
BDBM50003616
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Wt: 143.2
BDBM50009834
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Wt: 179.1
BDBM50009999
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Wt: 176.1
BDBM50022178
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Wt: 186.2
BDBM50022186
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Wt: 186.2
BDBM50022418
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Wt: 164.1
BDBM50067393
Wt: 182.1
BDBM50067417
Wt: 179.2
BDBM50136842
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Wt: 191.1
BDBM50136863
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Wt: 74.0
BDBM50207159
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Wt: 180.2
BDBM50310707
Wt: 166.1
BDBM50310718
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Wt: 164.2
BDBM50379288
Wt: 175.1
BDBM50080538
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Displayed 1 to 15 (of 772 total )  |  Next  |  Last  >>

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

Found 93 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
Diamine oxidase (DAO)


(Homo sapiens)
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for ability of the compound to competitively inhibit hog kidney diamine oxidase (DAO) in a spectrometric assay


Bioorg Med Chem Lett 3: 353-356 (1993)


Article DOI: 10.1016/S0960-894X(01)80909-4
BindingDB Entry DOI: 10.7270/Q24749ST
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
450 -33.7n/an/an/an/an/a7.54



S.G.S.I.T.S



Assay Description
An applied photophysics stopped-flow instrument has been used for assaying the CA catalyzed CO2 hydration activity. Phenol red (at a concentration of...


J Enzyme Inhib Med Chem 29: 292-6 (2014)


Article DOI: 10.3109/14756366.2013.777334
BindingDB Entry DOI: 10.7270/Q2J38RFK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
560n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
BindingDB Entry DOI: 10.7270/Q2KP82MQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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PubMed
3.30E+3n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
4.30E+3 -28.5n/an/an/an/an/a7.54



S.G.S.I.T.S



Assay Description
An applied photophysics stopped-flow instrument has been used for assaying the CA catalyzed CO2 hydration activity. Phenol red (at a concentration of...


J Enzyme Inhib Med Chem 29: 292-6 (2014)


Article DOI: 10.3109/14756366.2013.777334
BindingDB Entry DOI: 10.7270/Q2J38RFK
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
4.80E+3 -28.2n/an/an/an/an/a7.54



S.G.S.I.T.S



Assay Description
An applied photophysics stopped-flow instrument has been used for assaying the CA catalyzed CO2 hydration activity. Phenol red (at a concentration of...


J Enzyme Inhib Med Chem 29: 292-6 (2014)


Article DOI: 10.3109/14756366.2013.777334
BindingDB Entry DOI: 10.7270/Q2J38RFK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
8.10E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
BindingDB Entry DOI: 10.7270/Q2KP82MQ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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PubMed
2.75E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of rat Oat1 expressed in pig LLC-PK11 cells


Bioorg Med Chem 19: 3320-40 (2011)


Article DOI: 10.1016/j.bmc.2011.04.045
BindingDB Entry DOI: 10.7270/Q2TB17WF
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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5.56E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1 expressed in Xenopus oocytes


Bioorg Med Chem 19: 3320-40 (2011)


Article DOI: 10.1016/j.bmc.2011.04.045
BindingDB Entry DOI: 10.7270/Q2TB17WF
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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PubMed
5.62E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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6.60E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Oat1 expressed in HEK293 cells


Bioorg Med Chem 19: 3320-40 (2011)


Article DOI: 10.1016/j.bmc.2011.04.045
BindingDB Entry DOI: 10.7270/Q2TB17WF
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
BindingDB Entry DOI: 10.7270/Q2KP82MQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
BindingDB Entry DOI: 10.7270/Q2KP82MQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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PubMed
>2.00E+5>-19.6n/an/an/an/an/a7.54



S.G.S.I.T.S



Assay Description
An applied photophysics stopped-flow instrument has been used for assaying the CA catalyzed CO2 hydration activity. Phenol red (at a concentration of...


J Enzyme Inhib Med Chem 29: 292-6 (2014)


Article DOI: 10.3109/14756366.2013.777334
BindingDB Entry DOI: 10.7270/Q2J38RFK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Solute carrier family 22 member 20


(Mus musculus)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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3.12E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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PubMed
3.63E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES1


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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1.60E+6n/an/an/an/an/an/an/an/a



The University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of AZT glucuronidation by human recombinant UGT2B7


Pharmacol Ther 106: 97-132 (2005)


Article DOI: 10.1016/j.pharmthera.2004.10.013
BindingDB Entry DOI: 10.7270/Q2959HZ9
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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7.90E+6n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES2


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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9.15E+6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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n/an/a 999n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50022418
PNG
((1-Carboxymethyl-cyclopentyl)-acetic acid(TMG) | 3...)
Show SMILES OC(=O)CC1(CC(O)=O)CCCC1
Show InChI InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7


J Med Chem 31: 230-43 (1988)


Article DOI: 10.1021/jm00396a037
BindingDB Entry DOI: 10.7270/Q27D2VQF
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sumitomo Chemical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD3 expressed in HeLa cells


Bioorg Med Chem Lett 20: 272-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.111
BindingDB Entry DOI: 10.7270/Q2SF2W8B
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 3.90E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase (inducible and endothelial)


(Homo sapiens (human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 4.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Ability to inhibit conversion of [3H]-L-Arg to [3H]-L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells


Bioorg Med Chem Lett 11: 1023-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00119-6
BindingDB Entry DOI: 10.7270/Q2K073JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Sus scrofa)
BDBM50067417
PNG
(CHEMBL133737 | [Methyl-(1H-pyrrole-2-carbonyl)-ami...)
Show SMILES CN(CC(O)=O)C(=O)c1ccc[nH]1
Show InChI InChI=1S/C8H10N2O3/c1-10(5-7(11)12)8(13)6-3-2-4-9-6/h2-4,9H,5H2,1H3,(H,11,12)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase in porcine lens.


J Med Chem 41: 4118-29 (1998)


Article DOI: 10.1021/jm9802968
BindingDB Entry DOI: 10.7270/Q20V8BXH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 5.90E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 6.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of conversion of [3H]-L-Arg to [3H]-L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum


Bioorg Med Chem Lett 11: 1023-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00119-6
BindingDB Entry DOI: 10.7270/Q2K073JZ
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50080538
PNG
(CHEBI:72814 | CHEMBL1333950)
Show SMILES OC(=O)Cn1ccc2ccccc12
Show InChI InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)
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n/an/a 7.30E+3n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50067393
PNG
(2-Methyl-2,3-dihydro-pyrrolo[1,2-a]pyrazine-1,4-di...)
Show SMILES CN1CC(=O)n2cccc2C1=O
Show InChI InChI=1S/C8H8N2O2/c1-9-5-7(11)10-4-2-3-6(10)8(9)12/h2-4H,5H2,1H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase in porcine lens.


J Med Chem 41: 4118-29 (1998)


Article DOI: 10.1021/jm9802968
BindingDB Entry DOI: 10.7270/Q20V8BXH
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 9.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested to inhibit the conversion of [3H]-L-arginine to [3H]-L-citrulline catalyzed by inducible NOS from mouse macrophage J774 cells


Bioorg Med Chem Lett 5: 1573-1576 (1995)


Article DOI: 10.1016/0960-894X(95)00273-V
BindingDB Entry DOI: 10.7270/Q25T3KD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Bos taurus (Cattle))
BDBM50022418
PNG
((1-Carboxymethyl-cyclopentyl)-acetic acid(TMG) | 3...)
Show SMILES OC(=O)CC1(CC(O)=O)CCCC1
Show InChI InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6


J Med Chem 31: 230-43 (1988)


Article DOI: 10.1021/jm00396a037
BindingDB Entry DOI: 10.7270/Q27D2VQF
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 1.94E+4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of nNOS in Sprague-Dawley rat brain homogenates assessed as conversion of oxyhemoglobin to methemoglobin measured for 10 mins by UV-visibl...


Bioorg Med Chem 19: 3935-44 (2011)


Article DOI: 10.1016/j.bmc.2011.05.034
BindingDB Entry DOI: 10.7270/Q2H132CH
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens)
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Tokyo Women's Medical University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in OAT-expressing OK cells


Br J Pharmacol 135: 555-63 (2002)


Article DOI: 10.1038/sj.bjp.0704482
BindingDB Entry DOI: 10.7270/Q21J9C29
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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n/an/a 2.45E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis


Bioorg Med Chem Lett 20: 5630-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.038
BindingDB Entry DOI: 10.7270/Q28052TK
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 2.66E+4n/an/an/an/an/an/a



Kaohsiung Medical University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide product...


J Nat Prod 74: 1875-80 (2011)


Article DOI: 10.1021/np200279r
BindingDB Entry DOI: 10.7270/Q2474B72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 2.85E+4n/an/an/an/an/an/a



Kaohsiung Medical University

Curated by ChEMBL


Assay Description
Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method


J Nat Prod 74: 2489-96 (2011)


Article DOI: 10.1021/np100874f
BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50022418
PNG
((1-Carboxymethyl-cyclopentyl)-acetic acid(TMG) | 3...)
Show SMILES OC(=O)CC1(CC(O)=O)CCCC1
Show InChI InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
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n/an/a 2.87E+4n/an/an/an/an/an/a



Institute of Oriental Medicine

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis


J Nat Prod 78: 2249-54 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00469
BindingDB Entry DOI: 10.7270/Q2Z321FB
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50379288
PNG
(GYMNASTERKOREAYNE A)
Show SMILES C\C=C\C#CC#C[C@H](O)CCO
Show InChI InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Korean Institute of Oriental Medicine (KIOM)

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens aldose reductase


J Nat Prod 75: 267-70 (2012)


Article DOI: 10.1021/np200646e
BindingDB Entry DOI: 10.7270/Q2XS5WCH
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Korean Institute of Oriental Medicine (KIOM)

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens aldose reductase


J Nat Prod 75: 267-70 (2012)


Article DOI: 10.1021/np200646e
BindingDB Entry DOI: 10.7270/Q2XS5WCH
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50022418
PNG
((1-Carboxymethyl-cyclopentyl)-acetic acid(TMG) | 3...)
Show SMILES OC(=O)CC1(CC(O)=O)CCCC1
Show InChI InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
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n/an/a 3.18E+4n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens alodse reductase by spectrofluorimetry


J Nat Prod 72: 1465-70 (2009)


Article DOI: 10.1021/np9002004
BindingDB Entry DOI: 10.7270/Q2WS8V57
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50022186
PNG
(1-naphthaleneacetic acid | 1-naphthylacetic acid |...)
Show SMILES OC(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
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n/an/a 3.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)


J Med Chem 29: 1094-9 (1986)


Article DOI: 10.1021/jm00156a031
BindingDB Entry DOI: 10.7270/Q20865WC
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50022186
PNG
(1-naphthaleneacetic acid | 1-naphthylacetic acid |...)
Show SMILES OC(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
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n/an/a 3.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of crude aldose reductase of rat lens


J Med Chem 29: 2024-8 (1986)


Article DOI: 10.1021/jm00160a038
BindingDB Entry DOI: 10.7270/Q2FF3SXW
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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n/an/a 3.38E+4n/an/an/an/a7.030



UMDNJ-New Jersey Medical School



Assay Description
Inhibition assay using HCV NS5B.


Chem Biol Drug Des 81: 607-14 (2013)


Article DOI: 10.1111/cbdd.12105
BindingDB Entry DOI: 10.7270/Q2R78CT6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 3.90E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50310718
PNG
(CHEMBL1079227 | paeonol)
Show SMILES COc1ccc(C(C)=O)c(O)c1
Show InChI InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens alodse reductase by spectrofluorimetry


J Nat Prod 72: 1465-70 (2009)


Article DOI: 10.1021/np9002004
BindingDB Entry DOI: 10.7270/Q2WS8V57
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50310707
PNG
(5-hydroxy-3S-hydroxymethyl-6-methyl-2,3-dihydroben...)
Show SMILES Cc1cc2OC[C@H](CO)c2cc1O
Show InChI InChI=1S/C10H12O3/c1-6-2-10-8(3-9(6)12)7(4-11)5-13-10/h2-3,7,11-12H,4-5H2,1H3/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens alodse reductase by spectrofluorimetry


J Nat Prod 72: 1465-70 (2009)


Article DOI: 10.1021/np9002004
BindingDB Entry DOI: 10.7270/Q2WS8V57
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat kidney aldehyde reductase at 0.1 mM after 20 mins by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 5.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested to inhibit the conversion of [3H]-L-arginine to [3H]-L-citrulline catalyzed by inducible NOS from human DLD-1 cells.


Bioorg Med Chem Lett 5: 1573-1576 (1995)


Article DOI: 10.1016/0960-894X(95)00273-V
BindingDB Entry DOI: 10.7270/Q25T3KD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.61E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry


Bioorg Med Chem 22: 2194-207 (2014)


Article DOI: 10.1016/j.bmc.2014.02.016
BindingDB Entry DOI: 10.7270/Q2CJ8G0C
More data for this
Ligand-Target Pair
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