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BDBM50148421 CHEMBL119413::[3-(3-Chloro-4-octyloxy-benzylamino)-propyl]-phosphonic acid

SMILES: CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl

InChI Key: InChIKey=PCBMXZQDEQINJG-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 = 50148421   
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 2


(Homo sapiens (human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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Article
PubMed
n/an/a 1.70n/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)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Homo sapiens (Human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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Article
PubMed
n/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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Article
PubMed
n/an/a 4.90n/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)

More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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Article
PubMed
n/an/a 55n/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)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
NCI pathway
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Article
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)

More data for this
Ligand-Target Pair