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BDBM50148414 CHEMBL332667::[3-(3,5-Dibromo-4-octyloxy-benzylamino)-propyl]-phosphonic acid

SMILES: CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br

InChI Key: InChIKey=GCTZIVJBMHYJOP-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50148414   
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))
BDBM50148414
PNG
(CHEMBL332667 | [3-(3,5-Dibromo-4-octyloxy-benzylam...)
Show SMILES CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
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n/an/a 94n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens (Human))
BDBM50148414
PNG
(CHEMBL332667 | [3-(3,5-Dibromo-4-octyloxy-benzylam...)
Show SMILES CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50148414
PNG
(CHEMBL332667 | [3-(3,5-Dibromo-4-octyloxy-benzylam...)
Show SMILES CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148414
PNG
(CHEMBL332667 | [3-(3,5-Dibromo-4-octyloxy-benzylam...)
Show SMILES CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50148414
PNG
(CHEMBL332667 | [3-(3,5-Dibromo-4-octyloxy-benzylam...)
Show SMILES CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
More data for this
Ligand-Target Pair