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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 1' and Ligand = 'BDBM50447810'   
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 1


(Homo sapiens (Human))
BDBM50447810
PNG
(CHEMBL3113746 | US9242970, 16)
Show SMILES COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(c1)-c1csc(C)n1
Show InChI InChI=1S/C24H26N2O3S/c1-16-25-19(15-30-16)18-8-4-7-17(13-18)14-26-20(9-5-12-23(26)27)24-21(28-2)10-6-11-22(24)29-3/h4,6-8,10-11,13,15,20H,5,9,12,14H2,1-3H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 24: 1201-8 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.092
BindingDB Entry DOI: 10.7270/Q2M61MRZ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50447810
PNG
(CHEMBL3113746 | US9242970, 16)
Show SMILES COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(c1)-c1csc(C)n1
Show InChI InChI=1S/C24H26N2O3S/c1-16-25-19(15-30-16)18-8-4-7-17(13-18)14-26-20(9-5-12-23(26)27)24-21(28-2)10-6-11-22(24)29-3/h4,6-8,10-11,13,15,20H,5,9,12,14H2,1-3H3
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PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/a37



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 re...


US Patent US9242970 (2016)


BindingDB Entry DOI: 10.7270/Q2R49PK4
More data for this
Ligand-Target Pair