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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 3' and Ligand = 'BDBM50080559'   
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 3


(Homo sapiens (Human))
BDBM50080559
PNG
(CHEMBL3126433 | US9617250, Example 8)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C1CCCC1
Show InChI InChI=1S/C26H32N4O5/c1-3-17-11-20(10-16(2)24(17)34-15-21(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-22(12-19)18-6-4-5-7-18/h8-12,18,21,31-32H,3-7,13-15H2,1-2H3,(H,28,33)/t21-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/an/an/a 736n/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
GTPγS binding assays are performed in 96 well microtiter plates (Nunc, 442587) in a final volume of 200 μl, using membrane preparations of ...


US Patent US9617250 (2017)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50080559
PNG
(CHEMBL3126433 | US9617250, Example 8)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C1CCCC1
Show InChI InChI=1S/C26H32N4O5/c1-3-17-11-20(10-16(2)24(17)34-15-21(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-22(12-19)18-6-4-5-7-18/h8-12,18,21,31-32H,3-7,13-15H2,1-2H3,(H,28,33)/t21-/m0/s1
NCI pathway
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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 736n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...


ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair