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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM97407'   
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))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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US Patent
1.30n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition constant (ki) is determined using a radioligand assay.


US Patent US20130102619 (2013)


BindingDB Entry DOI: 10.7270/Q2K64GP7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A a...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Rattus norvegicus (Rat))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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US Patent
n/an/a 28n/an/an/an/an/a37



TBA

US Patent


Assay Description
FLIPR assay using orexin receptor.


US Patent US20130102619 (2013)


BindingDB Entry DOI: 10.7270/Q2K64GP7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intercellular Ca2+ mobilization by FLIPR a...


Bioorg Med Chem Lett 25: 2488-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.066
BindingDB Entry DOI: 10.7270/Q28S4RN5
More data for this
Ligand-Target Pair