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BDBM50048453 3-Benzylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]thiophene-1-carboxylic acid::CHEMBL336968

SMILES: OC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O

InChI Key: InChIKey=MZOHOVZOVHUMCJ-UHFFFAOYSA-N

Data: 4 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50048453   
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
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50048453
PNG
(3-Benzylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]...)
Show SMILES OC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
Show InChI InChI=1S/C16H14O3S2/c17-12-8-4-7-11-13(12)16(21-14(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.52E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50048453
PNG
(3-Benzylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]...)
Show SMILES OC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
Show InChI InChI=1S/C16H14O3S2/c17-12-8-4-7-11-13(12)16(21-14(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
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PubMed
4.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50048453
PNG
(3-Benzylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]...)
Show SMILES OC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
Show InChI InChI=1S/C16H14O3S2/c17-12-8-4-7-11-13(12)16(21-14(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
PDB

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Article
PubMed
5.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Tested for the displacement [3H]-PIA from Adenosine A1 receptor in rat brain membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50048453
PNG
(3-Benzylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]...)
Show SMILES OC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
Show InChI InChI=1S/C16H14O3S2/c17-12-8-4-7-11-13(12)16(21-14(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
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KEGG

UniProtKB/SwissProt

DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
1.17E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human Adenosine A3 receptor expressed in HEK-293 cell membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair