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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50384409'   
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/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50384409
PNG
(CHEMBL2031487 | US9896452, Example 138)
Show SMILES Cc1nc(C(=O)N2CCC[C@H]([C@H]2CNC(=O)c2cccc3cccnc23)C(F)(F)F)c(s1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H25F3N4O2S/c1-17-34-24(25(38-17)19-8-3-2-4-9-19)27(37)35-15-7-13-21(28(29,30)31)22(35)16-33-26(36)20-12-5-10-18-11-6-14-32-23(18)20/h2-6,8-12,14,21-22H,7,13,15-16H2,1H3,(H,33,36)/t21-,22-/m1/s1
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US Patent
n/an/a 8n/an/an/an/an/an/a



University of Mississippi



Assay Description
Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...


J Med Chem 48: 2906-15 (2005)


BindingDB Entry DOI: 10.7270/Q22J6F5N
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50384409
PNG
(CHEMBL2031487 | US9896452, Example 138)
Show SMILES Cc1nc(C(=O)N2CCC[C@H]([C@H]2CNC(=O)c2cccc3cccnc23)C(F)(F)F)c(s1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H25F3N4O2S/c1-17-34-24(25(38-17)19-8-3-2-4-9-19)27(37)35-15-7-13-21(28(29,30)31)22(35)16-33-26(36)20-12-5-10-18-11-6-14-32-23(18)20/h2-6,8-12,14,21-22H,7,13,15-16H2,1H3,(H,33,36)/t21-,22-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...


Bioorg Med Chem Lett 22: 3890-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.122
BindingDB Entry DOI: 10.7270/Q2M046GG
More data for this
Ligand-Target Pair