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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 = 'BDBM79830'   
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))
BDBM79830
PNG
(2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-benzhy...)
Show SMILES CN(C(c1ccccc1)c1ccccc1)C(=O)CSc1nc(cn1N)-c1ccccc1
Show InChI InChI=1S/C25H24N4OS/c1-28(24(20-13-7-3-8-14-20)21-15-9-4-10-16-21)23(30)18-31-25-27-22(17-29(25)26)19-11-5-2-6-12-19/h2-17,24H,18,26H2,1H3
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 540n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM79830
PNG
(2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-benzhy...)
Show SMILES CN(C(c1ccccc1)c1ccccc1)C(=O)CSc1nc(cn1N)-c1ccccc1
Show InChI InChI=1S/C25H24N4OS/c1-28(24(20-13-7-3-8-14-20)21-15-9-4-10-16-21)23(30)18-31-25-27-22(17-29(25)26)19-11-5-2-6-12-19/h2-17,24H,18,26H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.28E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2WW7G4W
More data for this
Ligand-Target Pair