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BDBM50147703 CHEMBL115554::CHEMBL115713::[(1S,3R)-3-Amino-1-hydroxy-5-(4-octyl-phenyl)-pentyl]-phosphonic acid

SMILES: CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1

InChI Key: InChIKey=NOMBGCXWXBTHTO-GOSISDBHSA-N

Data: 13 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 13 hits for monomerid = 50147703   
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 4


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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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: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 4.5n/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: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 16n/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: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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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 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 0.100n/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: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair