new BindingDB logo
myBDB logout

BDBM22218 1,2,4-oxadiazole based compound, 35::1-[(4-{5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid

SMILES: OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1

InChI Key: InChIKey=XYFAADCQOGUWOC-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 22218   
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))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.300n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 430n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair