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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM23165'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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2.10 -46.0n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/a 0.280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/a 2.10n/an/an/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.400n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...


Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01512
BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01512
BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.280n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins


J Med Chem 59: 2820-40 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00089
BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.0120n/an/an/an/a



BiogenIdec Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay


Bioorg Med Chem Lett 20: 2264-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.006
BindingDB Entry DOI: 10.7270/Q2JS9QJS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 2.02n/an/an/an/a



BiogenIdec Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay


Bioorg Med Chem Lett 20: 2264-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.006
BindingDB Entry DOI: 10.7270/Q2JS9QJS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.370n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay


ACS Med Chem Lett 2: 368-372 (2011)


Article DOI: 10.1021/ml100301k
BindingDB Entry DOI: 10.7270/Q24T6JTS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Rattus norvegicus)
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.290n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay


ACS Med Chem Lett 2: 368-372 (2011)


Article DOI: 10.1021/ml100301k
BindingDB Entry DOI: 10.7270/Q24T6JTS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Rattus norvegicus)
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.290n/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding


Eur J Med Chem 51: 92-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.022
BindingDB Entry DOI: 10.7270/Q2CN74CT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.370n/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding


Eur J Med Chem 51: 92-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.022
BindingDB Entry DOI: 10.7270/Q2CN74CT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 19.9n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay


J Med Chem 54: 6724-33 (2011)


Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.300n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at SIP1 receptor


Bioorg Med Chem Lett 22: 3973-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.095
BindingDB Entry DOI: 10.7270/Q29P32NS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.300n/an/a7.4n/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]-GTP-gammaS as radioligand


J Med Chem 48: 5373-7 (2005)


Article DOI: 10.1021/jm050242f
BindingDB Entry DOI: 10.7270/Q218361R
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 7n/an/an/an/a



Daiichi Sankyo Co, Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay


Bioorg Med Chem 22: 4246-56 (2014)


Article DOI: 10.1016/j.bmc.2014.05.035
BindingDB Entry DOI: 10.7270/Q2PN9788
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 7n/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 27: 1371-1378 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.011
BindingDB Entry DOI: 10.7270/Q27P91N1
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/s2
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n/an/an/an/a 0.00600n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair