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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 = 'BDBM50084384'   
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))
BDBM50084384
PNG
(CHEMBL3426135)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F3N5O2/c1-14-6-7-16(31-19-12-15(8-9-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
0.200n/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 ex...


Bioorg Med Chem Lett 25: 2488-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.066
BindingDB Entry DOI: 10.7270/Q28S4RN5
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50084384
PNG
(CHEMBL3426135)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F3N5O2/c1-14-6-7-16(31-19-12-15(8-9-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR a...


Bioorg Med Chem Lett 25: 2488-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.066
BindingDB Entry DOI: 10.7270/Q28S4RN5
More data for this
Ligand-Target Pair