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Compile Data Set for Download or QSAR

Found 1817 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-Phosphate Receptor 3' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 3


(Homo sapiens (human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(N)COP(O)(O)=O
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14-
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PubMed
5.40 -43.9n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(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=1S/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-/m0/s1
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PubMed
5.90 -43.7n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/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)
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PubMed
13 -41.8n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50133425
PNG
(CHEMBL227371 | CHEMBL422074 | Phosphoric acid mono...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-17(20)16(18)13-24-25(21,22)23/h9-12,16H,2-8,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/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-/m1/s1
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PubMed
586 -33.1n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 0.0400n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50249114
PNG
((S)-2-amino-2-methyl-3-oxo-3-(4-(5-phenylpentyloxy...)
Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
Show InChI InChI=1S/C21H29N2O6P/c1-21(22,16-29-30(25,26)27)20(24)23-18-11-13-19(14-12-18)28-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15-16,22H2,1H3,(H,23,24)(H2,25,26,27)/t21-/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50147714
PNG
(CHEMBL432067 | Phosphoric acid mono-[2-amino-4-(4-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22)
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n/an/a 0.710n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101157
PNG
(US8524917, 130 | US8524917, 165)
Show SMILES CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
Show InChI InChI=1S/C28H29F2N3O2/c1-17(2)27-26(28(34)32-15-19-8-11-23(29)24(30)13-19)22-10-9-21(35-18(3)4)14-25(22)33(27)16-20-7-5-6-12-31-20/h5-14,17-18H,15-16H2,1-4H3,(H,32,34)
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US Patent
n/an/a 0.900n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148393
PNG
(CHEMBL119349 | [3-(10-Phenyl-decylamino)-propyl]-p...)
Show SMILES OP(O)(=O)CCCNCCCCCCCCCCc1ccccc1
Show InChI InChI=1S/C19H34NO3P/c21-24(22,23)18-12-17-20-16-11-6-4-2-1-3-5-8-13-19-14-9-7-10-15-19/h7,9-10,14-15,20H,1-6,8,11-13,16-18H2,(H2,21,22,23)
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n/an/a 0.910n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148433
PNG
(CHEMBL333335 | [3-(4-Nonyloxy-benzylamino)-propyl]...)
Show SMILES CCCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-15-24-19-12-10-18(11-13-19)17-20-14-9-16-25(21,22)23/h10-13,20H,2-9,14-17H2,1H3,(H2,21,22,23)
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n/an/a 1.10n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148425
PNG
(CHEMBL119873 | [3-(3-Fluoro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1F
Show InChI InChI=1S/C18H31FNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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n/an/a 1.20n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101041
PNG
(US8524917, 14)
Show SMILES CC(C)COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C30H32F2N2O2/c1-19(2)18-36-23-11-12-24-27(15-23)34(17-21-8-6-5-7-9-21)29(20(3)4)28(24)30(35)33-16-22-10-13-25(31)26(32)14-22/h5-15,19-20H,16-18H2,1-4H3,(H,33,35)
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US Patent
n/an/a 1.20n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148401
PNG
((3-Amino-13-phenyl-tridecyl)-phosphonic acid | CHE...)
Show SMILES NC(CCCCCCCCCCc1ccccc1)CCP(O)(O)=O
Show InChI InChI=1S/C19H34NO3P/c20-19(16-17-24(21,22)23)15-11-6-4-2-1-3-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,19H,1-6,8,11-12,15-17,20H2,(H2,21,22,23)
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n/an/a 2n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148407
PNG
((3-Pentadecylamino-propyl)-phosphonic acid | CHEMB...)
Show SMILES CCCCCCCCCCCCCCCNCCCP(O)(O)=O
Show InChI InChI=1S/C18H40NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-23(20,21)22/h19H,2-18H2,1H3,(H2,20,21,22)
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n/an/a 2.70n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 2.70n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148394
PNG
(CHEMBL118860 | [3-(4-Nonyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
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n/an/a 2.70n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148397
PNG
((3-Tridecylamino-propyl)-phosphonic acid | CHEMBL1...)
Show SMILES CCCCCCCCCCCCCNCCCP(O)(O)=O
Show InChI InChI=1S/C16H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-21(18,19)20/h17H,2-16H2,1H3,(H2,18,19,20)
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n/an/a 2.80n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 2.80n/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 3 expressed on CHO cell membranes


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101044
PNG
(US8524917, 17)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccc1
Show InChI InChI=1S/C31H32F2N2O2/c1-20(2)30-29(31(36)34-18-22-12-15-26(32)27(33)16-22)25-14-13-24(37-23-10-6-7-11-23)17-28(25)35(30)19-21-8-4-3-5-9-21/h3-5,8-9,12-17,20,23H,6-7,10-11,18-19H2,1-2H3,(H,34,36)
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n/an/a 3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101216
PNG
(US8524917, 189)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
Show InChI InChI=1S/C30H31F2N3O2/c1-19(2)29-28(30(36)34-17-20-10-13-25(31)26(32)15-20)24-12-11-23(37-22-8-3-4-9-22)16-27(24)35(29)18-21-7-5-6-14-33-21/h5-7,10-16,19,22H,3-4,8-9,17-18H2,1-2H3,(H,34,36)
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n/an/a 3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101040
PNG
(US8524917, 13)
Show SMILES CCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C30H32F2N2O2/c1-4-5-15-36-23-12-13-24-27(17-23)34(19-21-9-7-6-8-10-21)29(20(2)3)28(24)30(35)33-18-22-11-14-25(31)26(32)16-22/h6-14,16-17,20H,4-5,15,18-19H2,1-3H3,(H,33,35)
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n/an/a 3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148394
PNG
(CHEMBL118860 | [3-(4-Nonyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
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n/an/a 3.10n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148403
PNG
((3-Tetradecylamino-propyl)-phosphonic acid | 3-(te...)
Show SMILES CCCCCCCCCCCCCCNCCCP(O)(O)=O
Show InChI InChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-22(19,20)21/h18H,2-17H2,1H3,(H2,19,20,21)
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n/an/a 3.60n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50277185
PNG
((S)-2-amino-3-(2-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)c(F)c1
Show InChI InChI=1S/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-14-9-10-16(15(19)12-14)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148403
PNG
((3-Tetradecylamino-propyl)-phosphonic acid | 3-(te...)
Show SMILES CCCCCCCCCCCCCCNCCCP(O)(O)=O
Show InChI InChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-22(19,20)21/h18H,2-17H2,1H3,(H2,19,20,21)
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148403
PNG
((3-Tetradecylamino-propyl)-phosphonic acid | 3-(te...)
Show SMILES CCCCCCCCCCCCCCNCCCP(O)(O)=O
Show InChI InChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-22(19,20)21/h18H,2-17H2,1H3,(H2,19,20,21)
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n/an/a 3.60n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101190
PNG
(US8524917, 163)
Show SMILES CCCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C31H32F2N2O3/c1-4-5-15-38-31(37)23-12-13-24-27(17-23)35(19-21-9-7-6-8-10-21)29(20(2)3)28(24)30(36)34-18-22-11-14-25(32)26(33)16-22/h6-14,16-17,20H,4-5,15,18-19H2,1-3H3,(H,34,36)
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n/an/a 4n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101050
PNG
(US8524917, 23)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(=O)C(C)(C)C)cc2n1Cc1ccccc1
Show InChI InChI=1S/C31H32F2N2O3/c1-19(2)28-27(29(36)34-17-21-11-14-24(32)25(33)15-21)23-13-12-22(38-30(37)31(3,4)5)16-26(23)35(28)18-20-9-7-6-8-10-20/h6-16,19H,17-18H2,1-5H3,(H,34,36)
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n/an/a 4n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148391
PNG
(CHEMBL325193 | {3-[2-(4-Octyl-phenyl)-ethylamino]-...)
Show SMILES CCCCCCCCc1ccc(CCNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-9-18-10-12-19(13-11-18)14-16-20-15-8-17-24(21,22)23/h10-13,20H,2-9,14-17H2,1H3,(H2,21,22,23)
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n/an/a 4.30n/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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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n/an/a 4.90n/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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101038
PNG
(US8524917, 11 | US8563594, 169)
Show SMILES CCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C29H30F2N2O2/c1-4-14-35-22-11-12-23-26(16-22)33(18-20-8-6-5-7-9-20)28(19(2)3)27(23)29(34)32-17-21-10-13-24(30)25(31)15-21/h5-13,15-16,19H,4,14,17-18H2,1-3H3,(H,32,34)
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n/an/a 5n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101038
PNG
(US8524917, 11 | US8563594, 169)
Show SMILES CCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C29H30F2N2O2/c1-4-14-35-22-11-12-23-26(16-22)33(18-20-8-6-5-7-9-20)28(19(2)3)27(23)29(34)32-17-21-10-13-24(30)25(31)15-21/h5-13,15-16,19H,4,14,17-18H2,1-3H3,(H,32,34)
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n/an/a 5n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101121
PNG
(US8524917, 94)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1cccnc1
Show InChI InChI=1S/C30H31F2N3O2/c1-19(2)29-28(30(36)34-17-20-9-12-25(31)26(32)14-20)24-11-10-23(37-22-7-3-4-8-22)15-27(24)35(29)18-21-6-5-13-33-16-21/h5-6,9-16,19,22H,3-4,7-8,17-18H2,1-2H3,(H,34,36)
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n/an/a 5n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101118
PNG
(US8524917, 91)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccn1
Show InChI InChI=1S/C28H24F2N4O2S/c1-17(2)26-25(27(35)33-15-18-6-9-22(29)23(30)13-18)21-8-7-20(36-28-32-11-12-37-28)14-24(21)34(26)16-19-5-3-4-10-31-19/h3-14,17H,15-16H2,1-2H3,(H,33,35)
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n/an/a 5n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101219
PNG
(US8524917, 192)
Show SMILES CC(C)COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
Show InChI InChI=1S/C29H31F2N3O2/c1-18(2)17-36-22-9-10-23-26(14-22)34(16-21-7-5-6-12-32-21)28(19(3)4)27(23)29(35)33-15-20-8-11-24(30)25(31)13-20/h5-14,18-19H,15-17H2,1-4H3,(H,33,35)
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n/an/a 5n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50152333
PNG
(CHEMBL187588 | [2-((2R,5S)-5-Tetradecyl-pyrrolidin...)
Show SMILES CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(O)(O)=O)N1
Show InChI InChI=1S/C20H42NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(21-19)17-18-25(22,23)24/h19-21H,2-18H2,1H3,(H2,22,23,24)/t19-,20+/m0/s1
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n/an/a 5.20n/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 3 expressed on CHO cell membranes


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50277186
PNG
((R)-2-amino-2-(4-(4-(octyloxy)phenyl)-1H-imidazol-...)
Show SMILES CCCCCCCCOc1ccc(cc1)-c1c[nH]c(n1)[C@@](C)(N)COP(O)(O)=O
Show InChI InChI=1S/C20H32N3O5P/c1-3-4-5-6-7-8-13-27-17-11-9-16(10-12-17)18-14-22-19(23-18)20(2,21)15-28-29(24,25)26/h9-12,14H,3-8,13,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50277187
PNG
((R)-2-amino-2-(4-(3-fluoro-4-(octyloxy)phenyl)-1H-...)
Show SMILES CCCCCCCCOc1ccc(cc1F)-c1c[nH]c(n1)[C@@](C)(N)COP(O)(O)=O
Show InChI InChI=1S/C20H31FN3O5P/c1-3-4-5-6-7-8-11-28-18-10-9-15(12-16(18)21)17-13-23-19(24-17)20(2,22)14-29-30(25,26)27/h9-10,12-13H,3-8,11,14,22H2,1-2H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50277148
PNG
((S)-2-amino-2-methyl-3-(4-(octyloxy)phenylamino)-3...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C18H31N2O6P/c1-3-4-5-6-7-8-13-25-16-11-9-15(10-12-16)20-17(21)18(2,19)14-26-27(22,23)24/h9-12H,3-8,13-14,19H2,1-2H3,(H,20,21)(H2,22,23,24)/t18-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50277149
PNG
((S)-2-amino-3-(3-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)cc1F
Show InChI InChI=1S/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-16-10-9-14(12-15(16)19)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101039
PNG
(US8524917, 12 | US8563594, 170)
Show SMILES CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C29H30F2N2O2/c1-18(2)28-27(29(34)32-16-21-10-13-24(30)25(31)14-21)23-12-11-22(35-19(3)4)15-26(23)33(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,32,34)
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n/an/a 6n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101047
PNG
(US8524917, 20)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3)cc2n1Cc1ccccc1
Show InChI InChI=1S/C30H30F2N2O3/c1-19(2)29-28(30(35)33-16-21-8-11-25(31)26(32)14-21)24-10-9-22(37-23-12-13-36-18-23)15-27(24)34(29)17-20-6-4-3-5-7-20/h3-11,14-15,19,23H,12-13,16-18H2,1-2H3,(H,33,35)
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n/an/a 6n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM50249294
PNG
((R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCCCCCc2ccccc2)cc1
Show InChI InChI=1S/C23H30N3O5P/c1-23(24,17-31-32(27,28)29)22-25-16-21(26-22)19-11-13-20(14-12-19)30-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,24H2,1H3,(H,25,26)(H2,27,28,29)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101055
PNG
(US8524917, 28)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCO3)cc2n1Cc1ccccc1
Show InChI InChI=1S/C30H30F2N2O3/c1-19(2)29-28(30(35)33-17-21-10-13-24(31)25(32)15-21)23-12-11-22(37-27-9-6-14-36-27)16-26(23)34(29)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,19,27H,6,9,14,17-18H2,1-2H3,(H,33,35)
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n/an/a 6n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
Inhibition assay using sphingosine-1-phosphate receptor 3.


US Patent US8524917 (2013)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM101039
PNG
(US8524917, 12 | US8563594, 170)
Show SMILES CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C29H30F2N2O2/c1-18(2)28-27(29(34)32-16-21-10-13-24(30)25(31)14-21)23-12-11-22(35-19(3)4)15-26(23)33(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,32,34)
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n/an/a 6n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)

More data for this
Ligand-Target Pair
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