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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 = 'BDBM41672'   
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))
BDBM41672
PNG
(2-Amino-1-(3-morpholin-4-yl-propyl)-1H-pyrrolo[2,3...)
Show SMILES COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C26H30N6O3/c1-34-21-10-5-2-7-18(21)17-28-26(33)22-23-25(30-20-9-4-3-8-19(20)29-23)32(24(22)27)12-6-11-31-13-15-35-16-14-31/h2-5,7-10H,6,11-17,27H2,1H3,(H,28,33)
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PC sid
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PCBioAssay
n/an/an/an/a 2.30E+4n/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))
BDBM41672
PNG
(2-Amino-1-(3-morpholin-4-yl-propyl)-1H-pyrrolo[2,3...)
Show SMILES COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C26H30N6O3/c1-34-21-10-5-2-7-18(21)17-28-26(33)22-23-25(30-20-9-4-3-8-19(20)29-23)32(24(22)27)12-6-11-31-13-15-35-16-14-31/h2-5,7-10H,6,11-17,27H2,1H3,(H,28,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.90E+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