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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 = 'BDBM50120882'   
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))
BDBM50120882
PNG
(CHEMBL3622331)
Show SMILES COc1nc(ncc1C(F)(F)F)N1CC[C@@H](C)N(CC1)C(=O)c1cc(C)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24F3N7O2/c1-14-4-5-18(32-27-7-8-28-32)16(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-17(22(23,24)25)19(29-21)34-3/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
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Similars

Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay


Bioorg Med Chem Lett 25: 4992-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.081
BindingDB Entry DOI: 10.7270/Q2N58P5S
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50120882
PNG
(CHEMBL3622331)
Show SMILES COc1nc(ncc1C(F)(F)F)N1CC[C@@H](C)N(CC1)C(=O)c1cc(C)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24F3N7O2/c1-14-4-5-18(32-27-7-8-28-32)16(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-17(22(23,24)25)19(29-21)34-3/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60...


Bioorg Med Chem Lett 25: 4992-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.081
BindingDB Entry DOI: 10.7270/Q2N58P5S
More data for this
Ligand-Target Pair