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BDBM50074236 6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-hydroxy-propyl)-2-phenyl-nicotinic acid propyl ester::CHEMBL159631

SMILES: CCCOC(=O)c1c(CCCO)c(C(=O)SCC)c(CC)nc1-c1ccccc1

InChI Key: InChIKey=YKKPZLCOBPPVSV-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50074236   
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 receptor A3


(Homo sapiens (Human))
BDBM50074236
PNG
(6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-hydroxy-propy...)
Show SMILES CCCOC(=O)c1c(CCCO)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C23H29NO4S/c1-4-15-28-22(26)20-17(13-10-14-25)19(23(27)29-6-3)18(5-2)24-21(20)16-11-8-7-9-12-16/h7-9,11-12,25H,4-6,10,13-15H2,1-3H3
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PC cid
PC sid
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Similars

Article
PubMed
169n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 706-21 (1999)


Article DOI: 10.1021/jm980550w
BindingDB Entry DOI: 10.7270/Q2TQ60Q0
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50074236
PNG
(6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-hydroxy-propy...)
Show SMILES CCCOC(=O)c1c(CCCO)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C23H29NO4S/c1-4-15-28-22(26)20-17(13-10-14-25)19(23(27)29-6-3)18(5-2)24-21(20)16-11-8-7-9-12-16/h7-9,11-12,25H,4-6,10,13-15H2,1-3H3
PDB
MMDB

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PC cid
PC sid
UniChem

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Article
PubMed
8.76E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.


J Med Chem 42: 706-21 (1999)


Article DOI: 10.1021/jm980550w
BindingDB Entry DOI: 10.7270/Q2TQ60Q0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50074236
PNG
(6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-hydroxy-propy...)
Show SMILES CCCOC(=O)c1c(CCCO)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C23H29NO4S/c1-4-15-28-22(26)20-17(13-10-14-25)19(23(27)29-6-3)18(5-2)24-21(20)16-11-8-7-9-12-16/h7-9,11-12,25H,4-6,10,13-15H2,1-3H3
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
9.06E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.


J Med Chem 42: 706-21 (1999)


Article DOI: 10.1021/jm980550w
BindingDB Entry DOI: 10.7270/Q2TQ60Q0
More data for this
Ligand-Target Pair