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BDBM50124576 CHEMBL3623736

InChI string: InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)

SMILES: OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1

InChI Key: InChIKey=FFUYABNKRZIFBU-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

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 5 hits for monomerid = 50124576   
Target
(Institution)
LigandTarget
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
Acid-sensing ion channel 5


(Rattus norvegicus)
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/an/a 2.90E+6n/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Binding affinity to rat bile acid-sensitive ion channel expressed in xenopus oocytes


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 86n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay


Bioorg Med Chem Lett 25: 4437-40 (2015)

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


(Homo sapiens (Human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair