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Patent code US8802663

Compile Data Set for Download or QSAR
Found 45 hits of Enzyme Inhibition Constant Data   
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))
BDBM129590
PNG
(US8802663, 120)
Show SMILES COCCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32)
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US Patent
0.100 -53.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129591
PNG
(US8802663, 125)
Show SMILES OC(=O)C1CCN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCCO2)CC1
Show InChI InChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35)
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US Patent
0.600 -48.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129584
PNG
(US8802663, 97)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCOCC2)C1
Show InChI InChI=1S/C27H33N5O4/c33-27(34)21-16-31(17-21)15-18-6-8-20(9-7-18)25-29-26(36-30-25)23-14-28-32(22-4-2-1-3-5-22)24(23)19-10-12-35-13-11-19/h6-9,14,19,21-22H,1-5,10-13,15-17H2,(H,33,34)
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US Patent
0.700 -48.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129587
PNG
(US8802663, 102)
Show SMILES OC(=O)CCNCc1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1C1CCOCC1
Show InChI InChI=1S/C26H33N5O4/c32-23(33)10-13-27-16-18-6-8-20(9-7-18)25-29-26(35-30-25)22-17-28-31(21-4-2-1-3-5-21)24(22)19-11-14-34-15-12-19/h6-9,17,19,21,27H,1-5,10-16H2,(H,32,33)
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US Patent
0.800 -48.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129586
PNG
(US8802663, 101)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(CC3CC3)c2-c2ccncc2)C1
Show InChI InChI=1S/C25H24N6O3/c32-25(33)20-14-30(15-20)12-16-3-5-19(6-4-16)23-28-24(34-29-23)21-11-27-31(13-17-1-2-17)22(21)18-7-9-26-10-8-18/h3-11,17,20H,1-2,12-15H2,(H,32,33)
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US Patent
1.80 -46.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129589
PNG
(US8802663, 117)
Show SMILES OCc1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1C1CCCO1
Show InChI InChI=1S/C22H26N4O3/c27-14-15-8-10-16(11-9-15)21-24-22(29-25-21)18-13-23-26(17-5-2-1-3-6-17)20(18)19-7-4-12-28-19/h8-11,13,17,19,27H,1-7,12,14H2
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US Patent
2 -46.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129595
PNG
(US8802663, 136 | US8802663, 148)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1ccnc1
Show InChI InChI=1S/C26H25N7O/c1-2-4-22(5-3-1)33-24(20-10-12-27-13-11-20)23(16-29-33)26-30-25(31-34-26)21-8-6-19(7-9-21)17-32-15-14-28-18-32/h6-16,18,22H,1-5,17H2
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US Patent
2.06 -46.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129595
PNG
(US8802663, 136 | US8802663, 148)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1ccnc1
Show InChI InChI=1S/C26H25N7O/c1-2-4-22(5-3-1)33-24(20-10-12-27-13-11-20)23(16-29-33)26-30-25(31-34-26)21-8-6-19(7-9-21)17-32-15-14-28-18-32/h6-16,18,22H,1-5,17H2
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US Patent
2.10 -46.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129582
PNG
(US8802663, 79)
Show SMILES CC(C)Cn1ncc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1-c1ccncc1
Show InChI InChI=1S/C25H26N6O3/c1-16(2)12-31-22(18-7-9-26-10-8-18)21(11-27-31)24-28-23(29-34-24)19-5-3-17(4-6-19)13-30-14-20(15-30)25(32)33/h3-11,16,20H,12-15H2,1-2H3,(H,32,33)
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US Patent
2.30 -45.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129574
PNG
(US8802663, 8)
Show SMILES CC(C)Cn1cc(-c2nc(no2)-c2cc(F)ccc2F)c(n1)-c1ccccc1
Show InChI InChI=1S/C21H18F2N4O/c1-13(2)11-27-12-17(19(25-27)14-6-4-3-5-7-14)21-24-20(26-28-21)16-10-15(22)8-9-18(16)23/h3-10,12-13H,11H2,1-2H3
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US Patent
3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129611
PNG
(US8802663, 152)
Show SMILES N#CCc1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1
Show InChI InChI=1S/C24H22N6O/c25-13-10-17-6-8-19(9-7-17)23-28-24(31-29-23)21-16-27-30(20-4-2-1-3-5-20)22(21)18-11-14-26-15-12-18/h6-9,11-12,14-16,20H,1-5,10H2
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3.30 -45.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129609
PNG
(US8802663, 150)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1ncnn1
Show InChI InChI=1S/C24H23N9O/c1-2-4-20(5-3-1)33-22(18-10-12-25-13-11-18)21(14-27-33)24-29-23(30-34-24)19-8-6-17(7-9-19)15-32-28-16-26-31-32/h6-14,16,20H,1-5,15H2
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3.40 -44.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129610
PNG
(US8802663, 151)
Show SMILES C(Cn1cncn1)c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1
Show InChI InChI=1S/C26H26N8O/c1-2-4-22(5-3-1)34-24(20-10-13-27-14-11-20)23(16-29-34)26-31-25(32-35-26)21-8-6-19(7-9-21)12-15-33-18-28-17-30-33/h6-11,13-14,16-18,22H,1-5,12,15H2
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US Patent
4.60 -44.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129575
PNG
(US8802663, 9)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1noc(n1)-c1cnn(c1-c1ccncc1)-c1ccccc1F
Show InChI InChI=1S/C23H16FN5O3S/c1-33(30,31)17-6-4-5-16(13-17)22-27-23(32-28-22)18-14-26-29(20-8-3-2-7-19(20)24)21(18)15-9-11-25-12-10-15/h2-14H,1H3
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US Patent
5 -44.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129580
PNG
(US8802663, 23)
Show SMILES Fc1ccc(F)c(c1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1
Show InChI InChI=1S/C22H19F2N5O/c23-15-6-7-19(24)17(12-15)21-27-22(30-28-21)18-13-26-29(16-4-2-1-3-5-16)20(18)14-8-10-25-11-9-14/h6-13,16H,1-5H2
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5 -44.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129596
PNG
(US8802663, 137 | US8802663, 149)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1cccn1
Show InChI InChI=1S/C26H25N7O/c1-2-5-22(6-3-1)33-24(20-11-14-27-15-12-20)23(17-29-33)26-30-25(31-34-26)21-9-7-19(8-10-21)18-32-16-4-13-28-32/h4,7-17,22H,1-3,5-6,18H2
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5.16 -44.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129596
PNG
(US8802663, 137 | US8802663, 149)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1cccn1
Show InChI InChI=1S/C26H25N7O/c1-2-5-22(6-3-1)33-24(20-11-14-27-15-12-20)23(17-29-33)26-30-25(31-34-26)21-9-7-19(8-10-21)18-32-16-4-13-28-32/h4,7-17,22H,1-3,5-6,18H2
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5.20 -44.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129614
PNG
(US8802663, 155)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1cnnn1
Show InChI InChI=1S/C24H23N9O/c1-2-4-20(5-3-1)33-22(18-10-12-25-13-11-18)21(14-27-33)24-28-23(29-34-24)19-8-6-17(7-9-19)15-32-16-26-30-31-32/h6-14,16,20H,1-5,15H2
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6 -43.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129583
PNG
(US8802663, 96)
Show SMILES CC(C)Cn1ncc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1C1CCOCC1
Show InChI InChI=1S/C25H31N5O4/c1-16(2)12-30-22(18-7-9-33-10-8-18)21(11-26-30)24-27-23(28-34-24)19-5-3-17(4-6-19)13-29-14-20(15-29)25(31)32/h3-6,11,16,18,20H,7-10,12-15H2,1-2H3,(H,31,32)
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6.5 -43.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129577
PNG
(US8802663, 12)
Show SMILES CC(C)Cn1ncc(-c2nc(no2)-c2cc(F)ccc2F)c1-c1ccccc1
Show InChI InChI=1S/C21H18F2N4O/c1-13(2)12-27-19(14-6-4-3-5-7-14)17(11-24-27)21-25-20(26-28-21)16-10-15(22)8-9-18(16)23/h3-11,13H,12H2,1-2H3
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7 -43.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129571
PNG
(US8802663, 3)
Show SMILES Fc1ccc(F)c(c1)-c1noc(n1)-c1cnn(c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H14F2N4O/c24-16-11-12-20(25)18(13-16)22-27-23(30-28-22)19-14-26-29(17-9-5-2-6-10-17)21(19)15-7-3-1-4-8-15/h1-14H
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8 -43.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129576
PNG
(US8802663, 11)
Show SMILES Fc1ccc(F)c(c1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccccc1
Show InChI InChI=1S/C23H20F2N4O/c24-16-11-12-20(25)18(13-16)22-27-23(30-28-22)19-14-26-29(17-9-5-2-6-10-17)21(19)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2
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9 -42.7n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129579
PNG
(US8802663, 19)
Show SMILES CC(C)Cn1ncc(-c2nc(no2)-c2cc(F)ccc2F)c1-c1ccncc1
Show InChI InChI=1S/C20H17F2N5O/c1-12(2)11-27-18(13-5-7-23-8-6-13)16(10-24-27)20-25-19(26-28-20)15-9-14(21)3-4-17(15)22/h3-10,12H,11H2,1-2H3
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9 -42.7n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129605
PNG
(US8802663, 146)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C23H27N5O5/c1-32-14-19-18(13-25-28(19)17-5-3-2-4-6-17)23-26-21(27-33-23)15-7-9-16(10-8-15)22(31)24-12-11-20(29)30/h7-10,13,17H,2-6,11-12,14H2,1H3,(H,24,31)(H,29,30)
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9.90 -42.5n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129572
PNG
(US8802663, 5)
Show SMILES Cc1ccccc1-n1ncc(-c2nc(no2)-c2cc(F)ccc2F)c1-c1ccccc1
Show InChI InChI=1S/C24H16F2N4O/c1-15-7-5-6-10-21(15)30-22(16-8-3-2-4-9-16)19(14-27-30)24-28-23(29-31-24)18-13-17(25)11-12-20(18)26/h2-14H,1H3
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13 -41.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129573
PNG
(US8802663, 6)
Show SMILES Fc1ccc(cc1)-n1ncc(-c2nc(no2)-c2cc(F)ccc2F)c1-c1ccccc1
Show InChI InChI=1S/C23H13F3N4O/c24-15-6-9-17(10-7-15)30-21(14-4-2-1-3-5-14)19(13-27-30)23-28-22(29-31-23)18-12-16(25)8-11-20(18)26/h1-13H
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13 -41.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129578
PNG
(US8802663, 13)
Show SMILES CCOC(=O)Cn1ncc(-c2nc(no2)-c2cc(F)ccc2F)c1-c1ccccc1
Show InChI InChI=1S/C21H16F2N4O3/c1-2-29-18(28)12-27-19(13-6-4-3-5-7-13)16(11-24-27)21-25-20(26-30-21)15-10-14(22)8-9-17(15)23/h3-11H,2,12H2,1H3
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23 -40.5n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129597
PNG
(US8802663, 138)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(CO)c1
Show InChI InChI=1S/C20H24N4O3/c1-26-13-18-17(11-21-24(18)16-8-3-2-4-9-16)20-22-19(23-27-20)15-7-5-6-14(10-15)12-25/h5-7,10-11,16,25H,2-4,8-9,12-13H2,1H3
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25 -40.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129612
PNG
(US8802663, 153)
Show SMILES OC(=O)c1cnn(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2-c2ccncc2)c1
Show InChI InChI=1S/C27H25N7O3/c35-27(36)21-14-29-33(17-21)16-18-6-8-20(9-7-18)25-31-26(37-32-25)23-15-30-34(22-4-2-1-3-5-22)24(23)19-10-12-28-13-11-19/h6-15,17,22H,1-5,16H2,(H,35,36)
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28 -40.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129603
PNG
(US8802663, 144)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(OCCCC(O)=O)c1
Show InChI InChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-8-3-2-4-9-17)23-25-22(26-32-23)16-7-5-10-18(13-16)31-12-6-11-21(28)29/h5,7,10,13-14,17H,2-4,6,8-9,11-12,15H2,1H3,(H,28,29)
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31 -39.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129588
PNG
(US8802663, 105)
Show SMILES CC(C)(C)Cn1ncc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1-c1ccncc1
Show InChI InChI=1S/C26H28N6O3/c1-26(2,3)16-32-22(18-8-10-27-11-9-18)21(12-28-32)24-29-23(30-35-24)19-6-4-17(5-7-19)13-31-14-20(15-31)25(33)34/h4-12,20H,13-16H2,1-3H3,(H,33,34)
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34 -39.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129594
PNG
(US8802663, 135 | US8802663, 143)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCC(O)=O)c1
Show InChI InChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
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41.5 -39.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129594
PNG
(US8802663, 135 | US8802663, 143)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCC(O)=O)c1
Show InChI InChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
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41.5 -39.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129581
PNG
(US8802663, 38)
Show SMILES C1CCC(CC1)n1ncc(-c2nc(no2)-c2ccc3[nH]ncc3c2)c1-c1ccncc1
Show InChI InChI=1S/C23H21N7O/c1-2-4-18(5-3-1)30-21(15-8-10-24-11-9-15)19(14-26-30)23-27-22(29-31-23)16-6-7-20-17(12-16)13-25-28-20/h6-14,18H,1-5H2,(H,25,28)
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68 -38.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129613
PNG
(US8802663, 154)
Show SMILES C(c1nnn[nH]1)c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1
Show InChI InChI=1S/C24H23N9O/c1-2-4-19(5-3-1)33-22(17-10-12-25-13-11-17)20(15-26-33)24-27-23(30-34-24)18-8-6-16(7-9-18)14-21-28-31-32-29-21/h6-13,15,19H,1-5,14H2,(H,28,29,31,32)
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76 -37.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129604
PNG
(US8802663, 145)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C22H26N4O4/c1-29-14-19-18(13-23-26(19)17-8-3-2-4-9-17)22-24-21(25-30-22)16-7-5-6-15(12-16)10-11-20(27)28/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H,27,28)
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116 -36.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129592
PNG
(US8802663, 133)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(COCCCC(O)=O)cc1
Show InChI InChI=1S/C24H30N4O5/c1-31-16-21-20(14-25-28(21)19-6-3-2-4-7-19)24-26-23(27-33-24)18-11-9-17(10-12-18)15-32-13-5-8-22(29)30/h9-12,14,19H,2-8,13,15-16H2,1H3,(H,29,30)
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122 -36.7n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129593
PNG
(US8802663, 134)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(OCCCC(O)=O)cc1
Show InChI InChI=1S/C23H28N4O5/c1-30-15-20-19(14-24-27(20)17-6-3-2-4-7-17)23-25-22(26-32-23)16-9-11-18(12-10-16)31-13-5-8-21(28)29/h9-12,14,17H,2-8,13,15H2,1H3,(H,28,29)
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128 -36.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129600
PNG
(US8802663, 141)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCCC(O)=O)c1
Show InChI InChI=1S/C23H28N4O5/c1-30-15-20-19(13-24-27(20)18-8-3-2-4-9-18)23-25-22(26-32-23)17-7-5-6-16(12-17)14-31-11-10-21(28)29/h5-7,12-13,18H,2-4,8-11,14-15H2,1H3,(H,28,29)
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180 -35.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129601
PNG
(US8802663, 142)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(\C=C\C(O)=O)c1
Show InChI InChI=1S/C22H24N4O4/c1-29-14-19-18(13-23-26(19)17-8-3-2-4-9-17)22-24-21(25-30-22)16-7-5-6-15(12-16)10-11-20(27)28/h5-7,10-13,17H,2-4,8-9,14H2,1H3,(H,27,28)/b11-10+
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US Patent
191 -35.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129599
PNG
(US8802663, 140)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCCCC(=O)CO)c1
Show InChI InChI=1S/C25H32N4O5/c1-32-17-23-22(14-26-29(23)20-9-3-2-4-10-20)25-27-24(28-34-25)19-8-5-7-18(13-19)16-33-12-6-11-21(31)15-30/h5,7-8,13-14,20,30H,2-4,6,9-12,15-17H2,1H3
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253 -35.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129606
PNG
(US8802663, 147)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(c1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C23H27N5O5/c1-32-14-19-18(13-25-28(19)17-8-3-2-4-9-17)23-26-21(27-33-23)15-6-5-7-16(12-15)22(31)24-11-10-20(29)30/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H,24,31)(H,29,30)
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257 -35.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129570
PNG
(US8802663, 1)
Show SMILES COCc1c(cnn1-c1ccccc1)-c1nc(no1)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H14F2N4O2/c1-26-11-17-15(10-22-25(17)13-5-3-2-4-6-13)19-23-18(24-27-19)14-9-12(20)7-8-16(14)21/h2-10H,11H2,1H3
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272 -34.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129598
PNG
(US8802663, 139)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C22H26N4O4/c1-29-14-19-18(13-23-26(19)17-5-3-2-4-6-17)22-24-21(25-30-22)16-10-7-15(8-11-16)9-12-20(27)28/h7-8,10-11,13,17H,2-6,9,12,14H2,1H3,(H,27,28)
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393 -34.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129585
PNG
(US8802663, 98)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C22H24N4O4/c1-29-14-19-18(13-23-26(19)17-5-3-2-4-6-17)22-24-21(25-30-22)16-10-7-15(8-11-16)9-12-20(27)28/h7-13,17H,2-6,14H2,1H3,(H,27,28)/b12-9+
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409 -33.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%