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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 = 'BDBM79828'   
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))
BDBM79828
PNG
(MLS000533267 | N'-{[5-(2,3-dichlorophenyl)-2-f...)
Show SMILES Clc1cccc(-c2ccc(C=NNC(=O)C3C(CNC3=O)c3ccccc3)o2)c1Cl
Show InChI InChI=1S/C22H17Cl2N3O3/c23-17-8-4-7-15(20(17)24)18-10-9-14(30-18)11-26-27-22(29)19-16(12-25-21(19)28)13-5-2-1-3-6-13/h1-11,16,19H,12H2,(H,25,28)(H,27,29)
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 648n/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))
BDBM79828
PNG
(MLS000533267 | N'-{[5-(2,3-dichlorophenyl)-2-f...)
Show SMILES Clc1cccc(-c2ccc(C=NNC(=O)C3C(CNC3=O)c3ccccc3)o2)c1Cl
Show InChI InChI=1S/C22H17Cl2N3O3/c23-17-8-4-7-15(20(17)24)18-10-9-14(30-18)11-26-27-22(29)19-16(12-25-21(19)28)13-5-2-1-3-6-13/h1-11,16,19H,12H2,(H,25,28)(H,27,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.32E+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