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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 1' and Ligand = 'BDBM50384428'   
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 1


(Homo sapiens (Human))
BDBM50384428
PNG
(CHEMBL2031491 | US9896452, Example 8)
Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2cccnc12)C(=O)c1nc(C)sc1-c1ccccc1
Show InChI InChI=1/C28H28N4O2S/c1-18-9-8-16-32(28(34)25-26(35-19(2)31-25)21-10-4-3-5-11-21)23(18)17-30-27(33)22-14-6-12-20-13-7-15-29-24(20)22/h3-7,10-15,18,23H,8-9,16-17H2,1-2H3,(H,30,33)/t18-,23-/s2
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 2n/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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50384428
PNG
(CHEMBL2031491 | US9896452, Example 8)
Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2cccnc12)C(=O)c1nc(C)sc1-c1ccccc1
Show InChI InChI=1/C28H28N4O2S/c1-18-9-8-16-32(28(34)25-26(35-19(2)31-25)21-10-4-3-5-11-21)23(18)17-30-27(33)22-14-6-12-20-13-7-15-29-24(20)22/h3-7,10-15,18,23H,8-9,16-17H2,1-2H3,(H,30,33)/t18-,23-/s2
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UniProtKB/SwissProt

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 3n/an/an/an/an/an/a



EOLAS THERAPEUTICS, INC.

US Patent


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...


US Patent US9896452 (2018)

More data for this
Ligand-Target Pair