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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 = 'BDBM50233291'   
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))
BDBM50233291
PNG
(CHEMBL4099612)
Show SMILES COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Merck& Co.

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...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233291
PNG
(CHEMBL4099612)
Show SMILES COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,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 35n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A a...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair