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BDBM50164828 CHEMBL3797447

SMILES: CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cnc(C2CCCC2)c(OC)c1

InChI Key: InChIKey=IJXACFLXGIPADO-RNZRUAGMNA-N

Data: 2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50164828   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50164828
PNG
(CHEMBL3797447)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cnc(C2CCCC2)c(OC)c1 |r|
Show InChI InChI=1/C27H34N4O6/c1-4-17-10-19(9-16(2)25(17)36-15-21(33)13-28-23(34)14-32)26-30-27(37-31-26)20-11-22(35-3)24(29-12-20)18-7-5-6-8-18/h9-12,18,21,32-33H,4-8,13-15H2,1-3H3,(H,28,34)/t21-/s2
PDB

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KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/an/an/a 0.300n/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
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164828
PNG
(CHEMBL3797447)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cnc(C2CCCC2)c(OC)c1 |r|
Show InChI InChI=1/C27H34N4O6/c1-4-17-10-19(9-16(2)25(17)36-15-21(33)13-28-23(34)14-32)26-30-27(37-31-26)20-11-22(35-3)24(29-12-20)18-7-5-6-8-18/h9-12,18,21,32-33H,4-8,13-15H2,1-3H3,(H,28,34)/t21-/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 71n/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1PR3 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