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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 = 'BDBM120777'   
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))
BDBM120777
PNG
(US8710076, E-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccnc2c(F)cccc12
Show InChI InChI=1S/C24H22FN5O2/c1-16-9-10-17(32-22-11-12-26-23-19(22)6-4-7-20(23)25)15-29(16)24(31)18-5-2-3-8-21(18)30-27-13-14-28-30/h2-8,11-14,16-17H,9-10,15H2,1H3/t16-,17-/m1/s1
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US Patent
0.550n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8710076 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65DD
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM120777
PNG
(US8710076, E-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccnc2c(F)cccc12
Show InChI InChI=1S/C24H22FN5O2/c1-16-9-10-17(32-22-11-12-26-23-19(22)6-4-7-20(23)25)15-29(16)24(31)18-5-2-3-8-21(18)30-27-13-14-28-30/h2-8,11-14,16-17H,9-10,15H2,1H3/t16-,17-/m1/s1
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Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R 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))
BDBM120777
PNG
(US8710076, E-2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccnc2c(F)cccc12
Show InChI InChI=1S/C24H22FN5O2/c1-16-9-10-17(32-22-11-12-26-23-19(22)6-4-7-20(23)25)15-29(16)24(31)18-5-2-3-8-21(18)30-27-13-14-28-30/h2-8,11-14,16-17H,9-10,15H2,1H3/t16-,17-/m1/s1
PDB

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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R 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