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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50164826'   
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 1


(Homo sapiens (Human))
BDBM50164826
PNG
(CHEMBL3126592)
Show SMILES CCN(CC)c1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1/C26H35N5O5/c1-6-18-11-19(9-16(4)24(18)35-15-21(33)13-27-23(34)14-32)25-29-26(36-30-25)20-10-17(5)28-22(12-20)31(7-2)8-3/h9-12,21,32-33H,6-8,13-15H2,1-5H3,(H,27,34)/t21-/s2
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PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 0.600n/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [...


Eur J Med Chem 116: 222-238 (2016)


BindingDB Entry DOI: 10.7270/Q2ST7RRN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164826
PNG
(CHEMBL3126592)
Show SMILES CCN(CC)c1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1/C26H35N5O5/c1-6-18-11-19(9-16(4)24(18)35-15-21(33)13-27-23(34)14-32)25-29-26(36-30-25)20-10-17(5)28-22(12-20)31(7-2)8-3/h9-12,21,32-33H,6-8,13-15H2,1-5H3,(H,27,34)/t21-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 0.600n/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP


Eur J Med Chem 115: 326-41 (2016)


BindingDB Entry DOI: 10.7270/Q2M90BK2
More data for this
Ligand-Target Pair