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BDBM50419994 CHEMBL2018318

SMILES: CC(C)Oc1ccc(cc1Cl)-c1nc(no1)-c1cccc2c(CCCC(O)=O)c[nH]c12

InChI Key: InChIKey=SCECTVMQNLKRKN-UHFFFAOYSA-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 = 50419994   
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))
BDBM50419994
PNG
(CHEMBL2018318)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nc(no1)-c1cccc2c(CCCC(O)=O)c[nH]c12
Show InChI InChI=1S/C23H22ClN3O4/c1-13(2)30-19-10-9-14(11-18(19)24)23-26-22(27-31-23)17-7-4-6-16-15(12-25-21(16)17)5-3-8-20(28)29/h4,6-7,9-13,25H,3,5,8H2,1-2H3,(H,28,29)
NCI pathway
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KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay


Bioorg Med Chem Lett 22: 2794-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.083
BindingDB Entry DOI: 10.7270/Q29G5P3R
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50419994
PNG
(CHEMBL2018318)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nc(no1)-c1cccc2c(CCCC(O)=O)c[nH]c12
Show InChI InChI=1S/C23H22ClN3O4/c1-13(2)30-19-10-9-14(11-18(19)24)23-26-22(27-31-23)17-7-4-6-16-15(12-25-21(16)17)5-3-8-20(28)29/h4,6-7,9-13,25H,3,5,8H2,1-2H3,(H,28,29)
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.398n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor by Tango assay


Bioorg Med Chem Lett 22: 2794-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.083
BindingDB Entry DOI: 10.7270/Q29G5P3R
More data for this
Ligand-Target Pair