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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 3' and Ligand = 'BDBM50136555'   
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))
BDBM50136555
PNG
(CHEMBL3752339)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H](C)N[C@H]1C[C@H](C1)C(O)=O |r,wU:24.26,26.31,wD:21.24,(-5.07,1.38,;-4,.77,;-4,-.47,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;2.67,-1.54,;4.06,-.91,;5.09,-2.05,;4.31,-3.38,;2.81,-3.06,;6.62,-1.89,;7.61,-3.06,;9.12,-2.79,;9.65,-1.34,;8.65,-.17,;7.13,-.44,;11.16,-1.07,;11.96,-2.01,;11.68,.39,;13.2,.66,;14.02,1.92,;15.29,1.04,;14.41,-.23,;16.8,1.31,;17.22,2.47,;17.59,.37,)|
Show InChI InChI=1/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21-,22+/s2
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...


Bioorg Med Chem Lett 26: 466-71 (2016)


BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair