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BDBM85507 CAS_4394-00-7::NSC_4488::Niflumic acid::Niflumic acid (Hit 16)::US10278929, Niflumic acid

SMILES: OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F

InChI Key: InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N

Data: 4 KI  9 IC50  3 Kd  5 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 85507   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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3.61E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


J Med Chem 56: 7084-99 (2013)

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


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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5.40E+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
Cyclooxygenase


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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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
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 5.30E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in bilirubin glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)


Article DOI: 10.1124/dmd.110.035030
BindingDB Entry DOI: 10.7270/Q2PC343R
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 1.30E+5n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blo...


J Med Chem 58: 6507-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00544
BindingDB Entry DOI: 10.7270/Q2P84DP1
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/a 260n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis


J Med Chem 58: 6507-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00544
BindingDB Entry DOI: 10.7270/Q2P84DP1
More data for this
Ligand-Target Pair
Transcriptional enhancer factor TEF-3


(Homo sapiens)
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/a 2.80E+4n/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged TEAD4 YBD (217 to 434 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by ITC assay


J Med Chem 61: 5057-5072 (2018)


BindingDB Entry DOI: 10.7270/Q22B91H7
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/an/a 1.11E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human GPR35 by DMR assay


J Med Chem 56: 7084-99 (2013)

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


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/an/a 3.08E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


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


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/an/a 1.15E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay


ACS Med Chem Lett 3: 165-169 (2012)


Article DOI: 10.1021/ml2003058
BindingDB Entry DOI: 10.7270/Q2DB82W9
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 1.28E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution after 10 mins


ACS Med Chem Lett 3: 165-169 (2012)


Article DOI: 10.1021/ml2003058
BindingDB Entry DOI: 10.7270/Q2DB82W9
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/an/a 4.02E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TEV assessed as beta arrestin translocation after 5 hrs by beta lactmas...


ACS Med Chem Lett 3: 165-169 (2012)


Article DOI: 10.1021/ml2003058
BindingDB Entry DOI: 10.7270/Q2DB82W9
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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US Patent
n/an/a 289n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen a 120,000 member small molecule library for compounds that displaced the FP probe from the ...


US Patent US10278929 (2019)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/an/a 592n/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Dissociation Constants (Kd) associated with the binding of ligands to TTR are expressed in nM. Thermodynamic Binding Parameters associated with ligan...


US Patent US10278929 (2019)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in estradiol 3-glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)


Article DOI: 10.1124/dmd.110.035030
BindingDB Entry DOI: 10.7270/Q2PC343R
More data for this
Ligand-Target Pair
Transcription factor SOX-18 (SOX-18)


(Mus musculus (Mouse))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 3.75E+5n/an/an/an/a7.537



The University of Queensland



Assay Description
The DNA-binding competition assay was performed in 25 μL, in black 384-well plates, using either 30 mM HEPES (N-2-Hydroxyethylpiperazine-N'-2-Etha...


Cell Chem Biol 24: 346-359 (2017)


Article DOI: 10.1016/j.chembiol.2017.01.003
BindingDB Entry DOI: 10.7270/Q2MP5252
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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US Patent
n/an/a 289n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase (rFAAH∆TM)


(Rattus norvegicus (Rat))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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Article
PubMed
n/an/a 1.62E+5n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova (Italy).





Chembiochem 14: 1611-9 (2013)


Article DOI: 10.1002/cbic.201300347
BindingDB Entry DOI: 10.7270/Q2DB80G3
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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UniChem

Patents

Article
PubMed
n/an/an/an/a 1.50E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


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


J Med Chem 56: 7084-99 (2013)

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