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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 1' and Ligand = 'BDBM50028047'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair