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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 2' and Ligand = 'BDBM41661'   
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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM41661
PNG
(4-[3-(4-Chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-N...)
Show SMILES OCCN(CCO)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1 |c:20|
Show InChI InChI=1S/C19H22ClN3O4S/c20-16-3-1-15(2-4-16)19-9-10-23(21-19)17-5-7-18(8-6-17)28(26,27)22(11-13-24)12-14-25/h1-8,24-25H,9-14H2
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KEGG

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PC sid
UniChem

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PCBioAssay
n/an/an/an/a 9.11E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2902257
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM41661
PNG
(4-[3-(4-Chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-N...)
Show SMILES OCCN(CCO)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1 |c:20|
Show InChI InChI=1S/C19H22ClN3O4S/c20-16-3-1-15(2-4-16)19-9-10-23(21-19)17-5-7-18(8-6-17)28(26,27)22(11-13-24)12-14-25/h1-8,24-25H,9-14H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.95E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair