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BDBM50164808 CHEMBL3797376

SMILES: CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(OC2CCCC2)cc(C)n1

InChI Key: InChIKey=KIINVPVKNBRXBK-GNLPSFAGNA-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 = 50164808   
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 3


(Homo sapiens (Human))
BDBM50164808
PNG
(CHEMBL3797376)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(OC2CCCC2)cc(C)n1 |r|
Show InChI InChI=1/C27H34N4O6/c1-4-18-11-19(9-16(2)25(18)35-15-20(33)13-28-24(34)14-32)26-30-27(37-31-26)23-12-22(10-17(3)29-23)36-21-7-5-6-8-21/h9-12,20-21,32-33H,4-8,13-15H2,1-3H3,(H,28,34)/t20-/s2
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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 1.40E+3n/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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164808
PNG
(CHEMBL3797376)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(OC2CCCC2)cc(C)n1 |r|
Show InChI InChI=1/C27H34N4O6/c1-4-18-11-19(9-16(2)25(18)35-15-20(33)13-28-24(34)14-32)26-30-27(37-31-26)23-12-22(10-17(3)29-23)36-21-7-5-6-8-21/h9-12,20-21,32-33H,4-8,13-15H2,1-3H3,(H,28,34)/t20-/s2
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 11n/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