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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50292929'   
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))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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8n/an/an/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to orexin receptor 2 (unknown origin)


Bioorg Med Chem Lett 23: 4761-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 23: 3857-63 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.071
BindingDB Entry DOI: 10.7270/Q2H70H71
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at OX2 receptor (unknown origin)


J Med Chem 56: 6901-16 (2013)


Article DOI: 10.1021/jm400720h
BindingDB Entry DOI: 10.7270/Q22Z16Z9
More data for this
Ligand-Target Pair