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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 207.0
BDBM26269
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Wt: 206.2
BDBM50009859
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Wt: 214.2
BDBM50060998
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Wt: 206.2
BDBM50169047
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Wt: 226.2
BDBM50174202
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Wt: 212.2
BDBM50174205
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Wt: 206.6
BDBM50293435
Wt: 190.2
BDBM50293437
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Wt: 222.7
BDBM50293439
Wt: 213.2
BDBM50337278
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Wt: 213.2
BDBM50337279
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Wt: 213.2
BDBM50337280
Wt: 210.2
BDBM50396691
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Wt: 219.2
BDBM50427655
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Wt: 162.1
BDBM220119
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Displayed 1 to 15 (of 492 total )  |  Next  |  Last  >>

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

Found 200 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
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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PubMed
5.90 -47.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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5.90n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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38n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique


Bioorg Med Chem Lett 22: 5801-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.094
BindingDB Entry DOI: 10.7270/Q2319X0G
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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48n/an/an/an/an/an/an/an/a



University of Maryland Hospital

Curated by PDSP Ki Database




Am Heart J 146: 591-604 (2003)


Article DOI: 10.1016/S0002-8703(03)00398-3
BindingDB Entry DOI: 10.7270/Q20G3HRN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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50n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique


Bioorg Med Chem Lett 22: 5801-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.094
BindingDB Entry DOI: 10.7270/Q2319X0G
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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50n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique


Bioorg Med Chem Lett 22: 5801-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.094
BindingDB Entry DOI: 10.7270/Q2319X0G
More data for this
Ligand-Target Pair
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (H222S)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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PubMed
58 -41.3n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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70n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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70 -40.8n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L54V)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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85 -40.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L306A)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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270 -37.5n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTP-binding protein (rab7)


(Canis lupus familiaris)
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
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310n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2SB445M
More data for this
Ligand-Target Pair
cell division cycle 42 (GTP binding protein, 25kDa)


(Homo sapiens)
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
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990n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q22R3Q30
More data for this
Ligand-Target Pair
Solute carrier family 22 member 20


(Mus musculus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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1.10E+3n/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
Carbonic anhydrase


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique


Bioorg Med Chem Lett 22: 5801-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.094
BindingDB Entry DOI: 10.7270/Q2319X0G
More data for this
Ligand-Target Pair
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L308A)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.80E+3 -31.7n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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3.50E+3n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


Mol Pharmacol 55: 847-54 (1999)


BindingDB Entry DOI: 10.7270/Q28053WW
More data for this
Ligand-Target Pair
cell division cycle 42 (GTP binding protein, 25kDa)


(Homo sapiens)
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
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3.51E+3n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TB15BF
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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4.70E+3n/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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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4.80E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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5.90E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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7.20E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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7.60E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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9.00E+3n/an/an/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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9.00E+3n/an/an/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX1


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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9.90E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50293439
PNG
(2-(4-chlorobenzylidene)cyclopentylmethyl ether | C...)
Show SMILES COC1CCC\C1=C/c1ccc(Cl)cc1
Show InChI InChI=1S/C13H15ClO/c1-15-13-4-2-3-11(13)9-10-5-7-12(14)8-6-10/h5-9,13H,2-4H2,1H3/b11-9+
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1.62E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2
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1.72E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2
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1.72E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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2.10E+4n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.40E+4 -26.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2
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3.34E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Liver fatty acid binding protein (rat L-FABP)


(Rattus norvegicus (Rat))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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4.76E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by co...


J Med Chem 51: 3755-64 (2008)


Article DOI: 10.1021/jm701192w
BindingDB Entry DOI: 10.7270/Q2KH0P7G
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293437
PNG
(3-Phenylcyclopentanecarboxylic acid | CHEMBL554283)
Show SMILES OC(=O)C1CCC(C1)c1ccccc1
Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
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4.85E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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5.00E+4n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme


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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50293437
PNG
(3-Phenylcyclopentanecarboxylic acid | CHEMBL554283)
Show SMILES OC(=O)C1CCC(C1)c1ccccc1
Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
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6.96E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21


Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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9.40E+4 -23.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.06E+5n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.06E+5n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1A1


(Rattus norvegicus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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1.26E+5n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing LLC-PK1 cells


Pharm Res 19: 147-53 (2002)


Article DOI: 10.1023/a:1014264614637
BindingDB Entry DOI: 10.7270/Q2NS0W5F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.62E+5n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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2.64E+5 -38.8n/an/an/an/an/an/a293.15



Monash University



Assay Description
Briefly, steady-state fluorescence spectra of ANS binding was monitored by measuring the increase in fluorescence signal between 450?550 nm following...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
Liver fatty acid binding protein (rat L-FABP)


(Rattus norvegicus (Rat))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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4.48E+5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by com...


J Med Chem 51: 3755-64 (2008)


Article DOI: 10.1021/jm701192w
BindingDB Entry DOI: 10.7270/Q2KH0P7G
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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1.17E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1A4


(Rattus norvegicus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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2.43E+6n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin uptake in Oatp2-expressing LLC-PK1 cells


Pharm Res 19: 147-53 (2002)


Article DOI: 10.1023/a:1014264614637
BindingDB Entry DOI: 10.7270/Q2NS0W5F
More data for this
Ligand-Target Pair
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