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BDBM50148427 CHEMBL441826::[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid

SMILES: CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC

InChI Key: InChIKey=WTJGTMFQALCKRT-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 = 50148427   
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
Lysophosphatidic acid receptor Edg-4


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
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n/an/a 18n/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 1


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
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PubMed
n/an/a 0.400n/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 Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
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n/an/a 1.5n/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 2


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
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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
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
NCI pathway
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 200n/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