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BDBM104692 US8569311, E-5

SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1

InChI Key: InChIKey=NPFDWHQSDBWQLH-QZTJIDSGSA-N

Data: 10 KI  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 14 hits for monomerid = 104692   
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))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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0.300n/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))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay


Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2R (unknown origin)


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor type 2 (OX2)


(Rattus norvegicus (Rat))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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US Patent
0.310n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.


US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1R (unknown origin)


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to orexin receptor 1 (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 1 (OX1)


(Rattus norvegicus (Rat))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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US Patent
2.90n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.


US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay


Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cell membranes assessed as inhibition of orexin-A-induced intracellular calcium release after 120 ...


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay


Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHO cell membranes assessed as inhibition of orexin-A-induced intracellular calcium release after 120 ...


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay


Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair