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BDBM61632 5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid methyl ester::5-[(tert-butylthiocarbamoylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid methyl ester::5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester::MLS000834953::SMR000461569::cid_2745687::methyl 1-[2,4-bis(fluoranyl)phenyl]-5-[(tert-butylcarbamothioylhydrazinylidene)methyl]pyrazole-4-carboxylate::methyl 5-[(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate::methyl 5-{2-[(tert-butylamino)carbothioyl]carbohydrazonoyl}-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate

SMILES: COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F

InChI Key: InChIKey=CYNLZIBKERMMOA-UHFFFAOYSA-N

Data: 1 KI  7 IC50

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 8 hits for monomerid = 61632   
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))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
Article
PubMed
42n/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
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem
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PCBioAssay
n/an/a 160n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Netw...


PubChem Bioassay (2010)


Article DOI: 10.1111/cbdd.12336
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem
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PCBioAssay
n/an/a 9.08E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics(SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


Article DOI: 10.1111/cbdd.12342
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a 1.04E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR35 expressed in human HT29 cells after 1 hr by DMR assay


J Med Chem 56: 7084-99 (2013)

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


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-VP16 fused GPR35 expressed in human U2OS cells assessed as beta arrestin translocation by reporter gene assay


J Med Chem 56: 7084-99 (2013)

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


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 574n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


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


J Med Chem 56: 7084-99 (2013)

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


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 500n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.39E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Dr. Mary Abood Source Affiliation: Temple University Network: NIH Molecular Libraries Probe Production Centers Network (MLPCN) Grant Pro...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair