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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50028058'   
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 2


(Homo sapiens (Human))
BDBM50028058
PNG
(CHEMBL3338861)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCOCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O4/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-6-8-33-9-7-29)23(30)27-14-18-4-5-22(31-2)24(28-18)32-3/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,27,30)
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PC cid
PC sid
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Article
PubMed
75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


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 2


(Homo sapiens (Human))
BDBM50028058
PNG
(CHEMBL3338861)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCOCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O4/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-6-8-33-9-7-29)23(30)27-14-18-4-5-22(31-2)24(28-18)32-3/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,27,30)
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Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


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