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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1 (S1P1)'   
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 (S1P1)


(Mus musculus (Mouse))
BDBM221913
PNG
(US9315492, 10)
Show SMILES COCCOc1ccc(cc1)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1S/C22H25N3O4/c1-27-10-11-28-19-6-4-16(5-7-19)20-24-25-21(29-20)17-3-2-15-8-9-22(23,14-26)13-18(15)12-17/h2-7,12,26H,8-11,13-14,23H2,1H3
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n/an/an/an/a 77n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50386859
PNG
(CHEMBL2048293)
Show SMILES OC(=O)CC1CCn2c1cc1cc(ccc21)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C23H15F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5-9,13H,3-4,10H2,(H,31,32)
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n/an/an/an/a 0.520n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay


Bioorg Med Chem Lett 22: 4404-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.129
BindingDB Entry DOI: 10.7270/Q2FJ2HVB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221916
PNG
(US9315492, 15)
Show SMILES COc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1S/C21H23N3O3/c1-13-9-15(5-6-18(13)26-2)19-23-24-20(27-19)16-4-3-14-7-8-21(22,12-25)11-17(14)10-16/h3-6,9-10,25H,7-8,11-12,22H2,1-2H3
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n/an/an/an/a 27n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221932
PNG
(US9315492, 22)
Show SMILES CC(C)Oc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-26-22(29-21)18-5-4-16-8-9-23(24,13-27)12-19(16)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3
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n/an/an/an/a 8n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221923
PNG
(US9315492, 24)
Show SMILES CC(C)Oc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(CO)(Cc2c1)N(C)C
Show InChI InChI=1S/C25H31N3O3/c1-16(2)30-22-9-8-19(12-17(22)3)23-26-27-24(31-23)20-7-6-18-10-11-25(15-29,28(4)5)14-21(18)13-20/h6-9,12-13,16,29H,10-11,14-15H2,1-5H3
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n/an/an/an/a 354n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221926
PNG
(US9315492, 27)
Show SMILES CC(C)Oc1ccc(cc1C)-c1noc(n1)-c1ccc2CC(N)(CO)CCc2c1
Show InChI InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-22(29-26-21)18-4-5-19-12-23(24,13-27)9-8-16(19)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3
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Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221928
PNG
(US9315492, 29)
Show SMILES CC(C)Oc1ccc(cc1C)C1=NC(N=N1)c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1S/C23H28N4O2/c1-14(2)29-20-7-6-17(10-15(20)3)21-25-22(27-26-21)18-5-4-16-8-9-23(24,13-28)12-19(16)11-18/h4-7,10-11,14,22,28H,8-9,12-13,24H2,1-3H3
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n/an/an/an/a 9.90n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221929
PNG
(US9315492, 31 | US9315492, 32)
Show SMILES CC(C)Oc1ccc(cc1C)-c1cn(nn1)-c1ccc2CC(N)(CO)CCc2c1
Show InChI InChI=1S/C23H28N4O2/c1-15(2)29-22-7-5-18(10-16(22)3)21-13-27(26-25-21)20-6-4-19-12-23(24,14-28)9-8-17(19)11-20/h4-7,10-11,13,15,28H,8-9,12,14,24H2,1-3H3
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n/an/an/an/a 14.3n/an/an/a25



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1
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n/an/an/an/a 0.440n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse 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
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50041982
PNG
(CHEMBL3359522)
Show SMILES CC(C)Oc1ccc(COc2ccc3n4CC[C@H](CC(O)=O)c4c(Cl)c3c2)cc1C#N
Show InChI InChI=1S/C24H23ClN2O4/c1-14(2)31-21-6-3-15(9-17(21)12-26)13-30-18-4-5-20-19(11-18)23(25)24-16(10-22(28)29)7-8-27(20)24/h3-6,9,11,14,16H,7-8,10,13H2,1-2H3,(H,28,29)/t16-/m1/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


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


ACS Med Chem Lett 5: 1334-9 (2014)


Article DOI: 10.1021/ml500422m
BindingDB Entry DOI: 10.7270/Q2XK8H6S
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50041983
PNG
(CHEMBL3359523)
Show SMILES CC(C)Oc1ccc(COc2ccc3n4CC[C@H](CC(O)=O)c4c(Cl)c3c2)cc1C(F)(F)F
Show InChI InChI=1S/C24H23ClF3NO4/c1-13(2)33-20-6-3-14(9-18(20)24(26,27)28)12-32-16-4-5-19-17(11-16)22(25)23-15(10-21(30)31)7-8-29(19)23/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,30,31)/t15-/m1/s1
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n/an/an/an/a 0.0640n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


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


ACS Med Chem Lett 5: 1334-9 (2014)


Article DOI: 10.1021/ml500422m
BindingDB Entry DOI: 10.7270/Q2XK8H6S
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50063864
PNG
(CHEMBL3403619)
Show SMILES OC(=O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,23,30-31H,1-4,9-10,13-14H2,(H,32,33)
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n/an/an/an/a 0.0500n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay


Bioorg Med Chem Lett 25: 659-63 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.089
BindingDB Entry DOI: 10.7270/Q25T3N5P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50357764
PNG
(CHEMBL1916399)
Show SMILES OC(=O)CCC(=O)N1CCc2cc(ccc12)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C22H15F3N4O5/c23-22(24,25)33-16-8-12(11-26)7-15(10-16)21-27-20(28-34-21)14-1-2-17-13(9-14)5-6-29(17)18(30)3-4-19(31)32/h1-2,7-10H,3-6H2,(H,31,32)
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n/an/an/an/a 1.10n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at mouse S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF a...


Bioorg Med Chem Lett 21: 6013-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.110
BindingDB Entry DOI: 10.7270/Q24T6JSB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50357781
PNG
(CHEMBL1916559)
Show SMILES OC(=O)CCC(=O)N1CCc2cc(ccc12)-c1noc(n1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H15F6N3O4/c23-21(24,25)14-8-13(9-15(10-14)22(26,27)28)20-29-19(30-35-20)12-1-2-16-11(7-12)5-6-31(16)17(32)3-4-18(33)34/h1-2,7-10H,3-6H2,(H,33,34)
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n/an/an/an/a 1.40n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at mouse S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF a...


Bioorg Med Chem Lett 21: 6013-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.110
BindingDB Entry DOI: 10.7270/Q24T6JSB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50386853
PNG
(CHEMBL2048287)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(cc21)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C23H15F3N4O4/c24-23(25,26)33-15-6-11(10-27)5-14(7-15)22-29-21(30-34-22)13-2-4-18-17(8-13)16-3-1-12(9-19(31)32)20(16)28-18/h2,4-8,12,28H,1,3,9H2,(H,31,32)
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n/an/an/an/a 8.30n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay


Bioorg Med Chem Lett 22: 4404-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.129
BindingDB Entry DOI: 10.7270/Q2FJ2HVB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50386853
PNG
(CHEMBL2048287)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(cc21)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C23H15F3N4O4/c24-23(25,26)33-15-6-11(10-27)5-14(7-15)22-29-21(30-34-22)13-2-4-18-17(8-13)16-3-1-12(9-19(31)32)20(16)28-18/h2,4-8,12,28H,1,3,9H2,(H,31,32)
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n/an/an/an/a 2.60n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay


Bioorg Med Chem Lett 22: 4404-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.129
BindingDB Entry DOI: 10.7270/Q2FJ2HVB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50386859
PNG
(CHEMBL2048293)
Show SMILES OC(=O)CC1CCn2c1cc1cc(ccc21)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C23H15F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5-9,13H,3-4,10H2,(H,31,32)
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n/an/an/an/a 5.5n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay


Bioorg Med Chem Lett 22: 4404-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.129
BindingDB Entry DOI: 10.7270/Q2FJ2HVB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM221914
PNG
(US9315492, 11)
Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1S/C23H24F3N3O3/c1-13(2)31-19-6-5-16(10-18(19)23(24,25)26)21-29-28-20(32-21)15-4-3-14-7-8-22(27,12-30)11-17(14)9-15/h3-6,9-10,13,30H,7-8,11-12,27H2,1-2H3
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Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Assay procedures: OCC culture solution was preheated in water tank at 37 C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair