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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 = 'BDBM50318700'   
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))
BDBM50318700
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N6O2/c1-16-7-8-20(29-24-10-11-25-29)18(15-16)22(30)28-14-13-27(12-9-17(28)2)23-26-19-5-3-4-6-21(19)31-23/h3-8,10-11,15,17H,9,12-14H2,1-2H3/t17-/m1/s1
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PC sid
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Similars

Article
PubMed
3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318700
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N6O2/c1-16-7-8-20(29-24-10-11-25-29)18(15-16)22(30)28-14-13-27(12-9-17(28)2)23-26-19-5-3-4-6-21(19)31-23/h3-8,10-11,15,17H,9,12-14H2,1-2H3/t17-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 57n/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 orexin-A-induced intracellular calcium mobilization after 5 mins b...


J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair