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BDBM50152328 CHEMBL181597::[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid

SMILES: CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1

InChI Key: InChIKey=HMJKTOOFFPXTGY-VXKWHMMOSA-N

Data: 5 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50152328   
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))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 0.160n/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: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 4.70n/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: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 32n/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: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 1.20n/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: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a>1.00E+3n/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 2 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair