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BDBM50148413 CHEMBL116981::{3-[(4'-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid

SMILES: CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1

InChI Key: InChIKey=SHISURVONRMBAW-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 = 50148413   
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))
BDBM50148413
PNG
(CHEMBL116981 | {3-[(4'-Hexyl-biphenyl-4-ylmethyl)-...)
Show SMILES CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
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Article
PubMed
n/an/a 2.60n/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 3


(Homo sapiens (human))
BDBM50148413
PNG
(CHEMBL116981 | {3-[(4'-Hexyl-biphenyl-4-ylmethyl)-...)
Show SMILES CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
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Article
PubMed
n/an/a 180n/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
Sphingosine 1-phosphate receptor 1 (S1P1)


(Homo sapiens (Human))
BDBM50148413
PNG
(CHEMBL116981 | {3-[(4'-Hexyl-biphenyl-4-ylmethyl)-...)
Show SMILES CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
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Article
PubMed
n/an/a 0.900n/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 2


(Homo sapiens (human))
BDBM50148413
PNG
(CHEMBL116981 | {3-[(4'-Hexyl-biphenyl-4-ylmethyl)-...)
Show SMILES CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
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PubMed
n/an/a 3.40E+3n/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
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50148413
PNG
(CHEMBL116981 | {3-[(4'-Hexyl-biphenyl-4-ylmethyl)-...)
Show SMILES CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
NCI pathway
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PC sid
UniChem

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Article
PubMed
n/an/a 120n/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