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12 similar compounds to monomer 50172458

Compile data set for download or QSAR
Wt: 244.2
BDBM50074922
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Wt: 272.3
BDBM50074937
Wt: 244.2
BDBM50172479
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Wt: 340.4
BDBM50172481
Wt: 244.2
BDBM50172473
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Wt: 326.4
BDBM50172475
Wt: 338.4
BDBM50172477
Wt: 348.3
BDBM50172459
Wt: 324.2
BDBM50172463
Wt: 368.3
BDBM50172465
Wt: 366.4
BDBM50172467
Wt: 258.2
BDBM50181914

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 72 hits for monomerid = 50074922,50074937,50172479,50172481,50172473,50172475,50172477,50172459,50172463,50172465,50172467,50181914   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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75n/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))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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410n/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)


Article DOI: 10.1016/s0002-9343(98)00091-6
BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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770n/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)


(Ovis aries (Sheep))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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1.00E+3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver fatty acid binding protein (rat L-FABP)


(Rattus norvegicus (Rat))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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1.18E+3n/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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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4.23E+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)


Article DOI: 10.1016/s0002-9343(98)00091-6
BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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5.50E+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)
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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2.32E+4 -12.0n/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
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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2.60E+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 I-FABP


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
Liver fatty acid binding protein (rat L-FABP)


(Rattus norvegicus (Rat))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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2.22E+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
Serum albumin


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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1.00E+14n/an/an/an/an/an/an/an/a



Molecular Discovery Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human serum albumin


J Med Chem 48: 2469-79 (2005)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem Lett 16: 2219-23 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.033
BindingDB Entry DOI: 10.7270/Q2M32VC8
More data for this
Ligand-Target Pair
Amiloride-sensitive cation channel 3


(Rattus norvegicus)
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 2.29E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of rat ASIC3 receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.4-gated currents by two electrode voltage clamp


J Med Chem 60: 8192-8200 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50181914
PNG
(2-(2-Fluoro-biphenyl-4-yl)-2-methyl-propionic acid...)
Show SMILES CC(C)(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H15FO2/c1-16(2,15(18)19)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem Lett 16: 2219-23 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.033
BindingDB Entry DOI: 10.7270/Q2M32VC8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 11n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep


Bioorg Med Chem Lett 9: 307-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00717-3
BindingDB Entry DOI: 10.7270/Q2H994CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 10n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human


Bioorg Med Chem Lett 9: 307-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00717-3
BindingDB Entry DOI: 10.7270/Q2H994CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074937
PNG
(2-(2-Fluoro-3',5'-dimethyl-biphenyl-4-yl)-propioni...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1cc(C)cc(C)c1
Show InChI InChI=1/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human


Bioorg Med Chem Lett 9: 307-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00717-3
BindingDB Entry DOI: 10.7270/Q2H994CC
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074937
PNG
(2-(2-Fluoro-3',5'-dimethyl-biphenyl-4-yl)-propioni...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1cc(C)cc(C)c1
Show InChI InChI=1/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep


Bioorg Med Chem Lett 9: 307-12 (1999)


Article DOI: 10.1016/s0960-894x(98)00717-3
BindingDB Entry DOI: 10.7270/Q2H994CC
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 10n/an/an/an/an/an/a



Institute for Chemical Biology and Center in Molecular Toxicology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 50: 1425-41 (2007)


Article DOI: 10.1021/jm0613166
BindingDB Entry DOI: 10.7270/Q2P26XTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 3.07E+5n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of CHAPSO-solubilized gamma-secretase isolated from human SH-SY5Y P2 cell membranes assessed as reduction in Abeta(1 to 42) peptide genera...


Bioorg Med Chem Lett 25: 841-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.073
BindingDB Entry DOI: 10.7270/Q2280989
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172459
PNG
(1-(2-Fluoro-4''-hydroxy-[1,1';4',1'']terphenyl-4-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H17FO3/c23-20-13-17(22(11-12-22)21(25)26)7-10-19(20)16-3-1-14(2-4-16)15-5-8-18(24)9-6-15/h1-10,13,24H,11-12H2,(H,25,26)
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n/an/a 4.09E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit A beta 40 peptide 100 uM


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172463
PNG
(1-(2-Fluoro-4'-trifluoromethyl-biphenyl-4-yl)-cycl...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4O2/c18-14-9-12(16(7-8-16)15(22)23)5-6-13(14)10-1-3-11(4-2-10)17(19,20)21/h1-6,9H,7-8H2,(H,22,23)
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n/an/a 1.11E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172459
PNG
(1-(2-Fluoro-4''-hydroxy-[1,1';4',1'']terphenyl-4-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H17FO3/c23-20-13-17(22(11-12-22)21(25)26)7-10-19(20)16-3-1-14(2-4-16)15-5-8-18(24)9-6-15/h1-10,13,24H,11-12H2,(H,25,26)
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n/an/a 3.16E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172465
PNG
(1-(4,2',2''-Trifluoro-[1,1';4',1'']terphenyl-4''-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H15F3O2/c23-16-5-1-13(2-6-16)17-7-3-14(11-19(17)24)18-8-4-15(12-20(18)25)22(9-10-22)21(26)27/h1-8,11-12H,9-10H2,(H,26,27)
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n/an/a 5.79E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50172465
PNG
(1-(4,2',2''-Trifluoro-[1,1';4',1'']terphenyl-4''-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H15F3O2/c23-16-5-1-13(2-6-16)17-7-3-14(11-19(17)24)18-8-4-15(12-20(18)25)22(9-10-22)21(26)27/h1-8,11-12H,9-10H2,(H,26,27)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2D6 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172459
PNG
(1-(2-Fluoro-4''-hydroxy-[1,1';4',1'']terphenyl-4-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H17FO3/c23-20-13-17(22(11-12-22)21(25)26)7-10-19(20)16-3-1-14(2-4-16)15-5-8-18(24)9-6-15/h1-10,13,24H,11-12H2,(H,25,26)
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n/an/a 8.90E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 8.40E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50172459
PNG
(1-(2-Fluoro-4''-hydroxy-[1,1';4',1'']terphenyl-4-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H17FO3/c23-20-13-17(22(11-12-22)21(25)26)7-10-19(20)16-3-1-14(2-4-16)15-5-8-18(24)9-6-15/h1-10,13,24H,11-12H2,(H,25,26)
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n/an/a 2.15E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2D6 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 1.01E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit A beta 40 peptide 100 uM


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
COX-1


(RAT)
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-1 in rat blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172463
PNG
(1-(2-Fluoro-4'-trifluoromethyl-biphenyl-4-yl)-cycl...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4O2/c18-14-9-12(16(7-8-16)15(22)23)5-6-13(14)10-1-3-11(4-2-10)17(19,20)21/h1-6,9H,7-8H2,(H,22,23)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit A beta 40 peptide 100 um


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172475
PNG
(2-(4'-Cyclohexyl-2-fluoro-biphenyl-4-yl)-propionic...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1/C21H23FO2/c1-14(21(23)24)18-11-12-19(20(22)13-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,23,24)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit A beta 40 peptide


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50172477
PNG
(1-(4'-Cyclohexyl-2-fluoro-biphenyl-4-yl)-cycloprop...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C22H23FO2/c23-20-14-18(22(12-13-22)21(24)25)10-11-19(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-11,14-15H,1-5,12-13H2,(H,24,25)
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n/an/a 5.90E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 3A4 at 100 uM; activation observed


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 3.05E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50172459
PNG
(1-(2-Fluoro-4''-hydroxy-[1,1';4',1'']terphenyl-4-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H17FO3/c23-20-13-17(22(11-12-22)21(25)26)7-10-19(20)16-3-1-14(2-4-16)15-5-8-18(24)9-6-15/h1-10,13,24H,11-12H2,(H,25,26)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172479
PNG
((S)-FLURBIPROFEN | CHEMBL435298)
Show SMILES C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-2 in human blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
COX-1


(RAT)
BDBM50172479
PNG
((S)-FLURBIPROFEN | CHEMBL435298)
Show SMILES C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-1 in rat blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 1.23E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-2 in human blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50172481
PNG
(2-(4'-Cyclohexyl-2-fluoro-biphenyl-4-yl)-2-methyl-...)
Show SMILES CC(C)(C(O)=O)c1ccc(c(F)c1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C22H25FO2/c1-22(2,21(24)25)18-12-13-19(20(23)14-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,24,25)
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n/an/a 5.90E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172465
PNG
(1-(4,2',2''-Trifluoro-[1,1';4',1'']terphenyl-4''-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H15F3O2/c23-16-5-1-13(2-6-16)17-7-3-14(11-19(17)24)18-8-4-15(12-20(18)25)22(9-10-22)21(26)27/h1-8,11-12H,9-10H2,(H,26,27)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50172465
PNG
(1-(4,2',2''-Trifluoro-[1,1';4',1'']terphenyl-4''-y...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H15F3O2/c23-16-5-1-13(2-6-16)17-7-3-14(11-19(17)24)18-8-4-15(12-20(18)25)22(9-10-22)21(26)27/h1-8,11-12H,9-10H2,(H,26,27)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172475
PNG
(2-(4'-Cyclohexyl-2-fluoro-biphenyl-4-yl)-propionic...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1/C21H23FO2/c1-14(21(23)24)18-11-12-19(20(22)13-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,23,24)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172467
PNG
(1-[4'-(4,4-Dimethyl-cyclohexyl)-2-fluoro-biphenyl-...)
Show SMILES CC1(C)CCC(CC1)c1ccc(cc1)-c1ccc(cc1F)C1(CC1)C(O)=O
Show InChI InChI=1S/C24H27FO2/c1-23(2)11-9-17(10-12-23)16-3-5-18(6-4-16)20-8-7-19(15-21(20)25)24(13-14-24)22(26)27/h3-8,15,17H,9-14H2,1-2H3,(H,26,27)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
COX-1


(RAT)
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 170n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-1 in rat blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172481
PNG
(2-(4'-Cyclohexyl-2-fluoro-biphenyl-4-yl)-2-methyl-...)
Show SMILES CC(C)(C(O)=O)c1ccc(c(F)c1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C22H25FO2/c1-22(2,21(24)25)18-12-13-19(20(23)14-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,24,25)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 10n/an/an/an/an/an/a



Institute for Chemical Biology and Center in Molecular Toxicology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 50: 1425-41 (2007)


Article DOI: 10.1021/jm0613166
BindingDB Entry DOI: 10.7270/Q2P26XTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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