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BDBM50447804 CHEMBL3113752::US9242970, 57

SMILES: COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1

InChI Key: InChIKey=JVILZWKBBUPTPP-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50447804   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50447804
PNG
(CHEMBL3113752 | US9242970, 57)
Show SMILES COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H24N2O4/c1-29-22-12-13-26-25(30-2)24(22)19-7-5-9-23(28)27(19)15-16-10-11-21-18(14-16)17-6-3-4-8-20(17)31-21/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3
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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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50447804
PNG
(CHEMBL3113752 | US9242970, 57)
Show SMILES COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H24N2O4/c1-29-22-12-13-26-25(30-2)24(22)19-7-5-9-23(28)27(19)15-16-10-11-21-18(14-16)17-6-3-4-8-20(17)31-21/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin 2 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))
BDBM50447804
PNG
(CHEMBL3113752 | US9242970, 57)
Show SMILES COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H24N2O4/c1-29-22-12-13-26-25(30-2)24(22)19-7-5-9-23(28)27(19)15-16-10-11-21-18(14-16)17-6-3-4-8-20(17)31-21/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3
PDB

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PC sid
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Article
PubMed
n/an/a 5n/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))
BDBM50447804
PNG
(CHEMBL3113752 | US9242970, 57)
Show SMILES COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C25H24N2O4/c1-29-22-12-13-26-25(30-2)24(22)19-7-5-9-23(28)27(19)15-16-10-11-21-18(14-16)17-6-3-4-8-20(17)31-21/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/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