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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50084395'   
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))
BDBM50084395
PNG
(CHEMBL3426144 | US9745284, 2)
Show SMILES COc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O3/c1-15-7-8-17(29-20-13-16(28-2)9-10-22-20)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

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 ex...


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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50084395
PNG
(CHEMBL3426144 | US9745284, 2)
Show SMILES COc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O3/c1-15-7-8-17(29-20-13-16(28-2)9-10-22-20)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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US Patent
n/an/a 12.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9745284 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50084395
PNG
(CHEMBL3426144 | US9745284, 2)
Show SMILES COc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O3/c1-15-7-8-17(29-20-13-16(28-2)9-10-22-20)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
PDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 13n/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