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BDBM50198836 CHEMBL389033::[3-amino-3-(3-octylphenylcarbamoyl)propyl]-phosphonic acid

SMILES: CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1

InChI Key: InChIKey=FMLHSOGKNHADEE-QGZVFWFLSA-N

Data: 2 KI  2 EC50

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 4 hits for monomerid = 50198836   
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))
BDBM50198836
PNG
(CHEMBL389033 | [3-amino-3-(3-octylphenylcarbamoyl)...)
Show SMILES CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [32P]S1P from human S1P1 receptor expressed in HEK293T cells


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50198836
PNG
(CHEMBL389033 | [3-amino-3-(3-octylphenylcarbamoyl)...)
Show SMILES CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50198836
PNG
(CHEMBL389033 | [3-amino-3-(3-octylphenylcarbamoyl)...)
Show SMILES CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
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n/an/an/an/a 33n/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTPgammaS binding assay


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50198836
PNG
(CHEMBL389033 | [3-amino-3-(3-octylphenylcarbamoyl)...)
Show SMILES CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
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n/an/an/an/a 6.10E+3n/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTPgammaS binding assay


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair