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17 similar compounds to monomer 183667

Compile data set for download or QSAR
Wt: 389.4
BDBM50313336
Wt: 403.4
BDBM50313337
Wt: 443.5
BDBM50313338
Wt: 431.5
BDBM50313339
Wt: 391.4
BDBM50313340
Wt: 457.5
BDBM50313343
Wt: 501.5
BDBM50313355
Wt: 529.6
BDBM50313359
Wt: 389.4
BDBM183654
Wt: 403.4
BDBM183668
Wt: 431.5
BDBM183669
Wt: 423.4
BDBM183670
Wt: 391.4
BDBM183671
Wt: 471.6
BDBM183672
Wt: 461.5
BDBM183705
Displayed 1 to 15 (of 17 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 50313336,50313337,50313338,50313339,50313340,50313343,50313355,50313359,183654,183668,183669,183670,183671,183672,183705   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183668
PNG
(US9150519, 1-56)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-3-8-24(11-14-4-5-14)18-10-17(21-12-22-18)19(25)23-16-7-6-15(9-13(16)2)28(20,26)27/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3,(H,23,25)(H2,20,26,27)
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US Patent
7 -10.3n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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US Patent
8 -10.3n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183672
PNG
(US9150519, 1-64)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C24H33N5O3S/c1-17-13-20(33(31,32)28(2)3)11-12-21(17)27-24(30)22-14-23(26-16-25-22)29(15-18-9-10-18)19-7-5-4-6-8-19/h11-14,16,18-19H,4-10,15H2,1-3H3,(H,27,30)
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1.02E+3 -7.59n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a 2n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313339
PNG
(6-(cyclohexyl(propyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CCCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-3-11-26(16-7-5-4-6-8-16)20-13-19(23-14-24-20)21(27)25-18-10-9-17(12-15(18)2)30(22,28)29/h9-10,12-14,16H,3-8,11H2,1-2H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a 2.90n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183668
PNG
(US9150519, 1-56)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-3-8-24(11-14-4-5-14)18-10-17(21-12-22-18)19(25)23-16-7-6-15(9-13(16)2)28(20,26)27/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3,(H,23,25)(H2,20,26,27)
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n/an/an/an/a 21n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313340
PNG
(6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)py...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-4-8-23(9-5-2)17-11-16(20-12-21-17)18(24)22-15-7-6-14(10-13(15)3)27(19,25)26/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,25,26)
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US Patent
n/an/an/an/a 36n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183669
PNG
(US9150519, 1-58)
Show SMILES CC(C)CN(C1CCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-14(2)12-26(16-6-4-5-7-16)20-11-19(23-13-24-20)21(27)25-18-9-8-17(10-15(18)3)30(22,28)29/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a 39n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183670
PNG
(US9150519, 1-59)
Show SMILES CCOCN(CCOC)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O5S/c1-4-28-12-23(7-8-27-3)17-10-16(20-11-21-17)18(24)22-15-6-5-14(9-13(15)2)29(19,25)26/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a 558n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183671
PNG
(US9150519, 1-60)
Show SMILES CCCN(C(C)C)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-5-8-23(12(2)3)17-10-16(20-11-21-17)18(24)22-15-7-6-14(9-13(15)4)27(19,25)26/h6-7,9-12H,5,8H2,1-4H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a 51n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313355
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31)
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n/an/an/an/a 12n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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n/an/an/an/a 20n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183672
PNG
(US9150519, 1-64)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C24H33N5O3S/c1-17-13-20(33(31,32)28(2)3)11-12-21(17)27-24(30)22-14-23(26-16-25-22)29(15-18-9-10-18)19-7-5-4-6-8-19/h11-14,16,18-19H,4-10,15H2,1-3H3,(H,27,30)
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US Patent
n/an/an/an/a 8.84E+3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313343
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES CNS(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
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n/an/an/an/a 5.80n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183705
PNG
(US9150519, 1-106)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(=O)(=O)NCCOC
Show InChI InChI=1S/C22H31N5O4S/c1-4-10-27(14-17-5-6-17)21-13-20(23-15-24-21)22(28)26-19-8-7-18(12-16(19)2)32(29,30)25-9-11-31-3/h7-8,12-13,15,17,25H,4-6,9-11,14H2,1-3H3,(H,26,28)
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n/an/an/an/a 202n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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n/an/an/an/a>3.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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Article
PubMed
n/an/an/an/a 96n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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US Patent
n/an/an/an/a 4.75E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313339
PNG
(6-(cyclohexyl(propyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CCCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-3-11-26(16-7-5-4-6-8-16)20-13-19(23-14-24-20)21(27)25-18-10-9-17(12-15(18)2)30(22,28)29/h9-10,12-14,16H,3-8,11H2,1-2H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a 1.99E+3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM183668
PNG
(US9150519, 1-56)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-3-8-24(11-14-4-5-14)18-10-17(21-12-22-18)19(25)23-16-7-6-15(9-13(16)2)28(20,26)27/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3,(H,23,25)(H2,20,26,27)
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n/an/an/an/a>2.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313340
PNG
(6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)py...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-4-8-23(9-5-2)17-11-16(20-12-21-17)18(24)22-15-7-6-14(10-13(15)3)27(19,25)26/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a>2.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM183669
PNG
(US9150519, 1-58)
Show SMILES CC(C)CN(C1CCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-14(2)12-26(16-6-4-5-7-16)20-11-19(23-13-24-20)21(27)25-18-9-8-17(10-15(18)3)30(22,28)29/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a>2.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM183671
PNG
(US9150519, 1-60)
Show SMILES CCCN(C(C)C)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-5-8-23(12(2)3)17-10-16(20-11-21-17)18(24)22-15-7-6-14(9-13(15)4)27(19,25)26/h6-7,9-12H,5,8H2,1-4H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a>2.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313355
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31)
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n/an/an/an/a 259n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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n/an/an/an/a 1.31E+3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313343
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES CNS(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
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n/an/an/an/a 2.47E+3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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n/an/an/an/a 440n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313337
PNG
(6-(cyclohexyl(methyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-13-10-15(28(20,26)27)8-9-16(13)23-19(25)17-11-18(22-12-21-17)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)(H2,20,26,27)
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n/an/an/an/a 65n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a 1.60n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313339
PNG
(6-(cyclohexyl(propyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CCCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-3-11-26(16-7-5-4-6-8-16)20-13-19(23-14-24-20)21(27)25-18-10-9-17(12-15(18)2)30(22,28)29/h9-10,12-14,16H,3-8,11H2,1-2H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a 2.90n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313340
PNG
(6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)py...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-4-8-23(9-5-2)17-11-16(20-12-21-17)18(24)22-15-7-6-14(10-13(15)3)27(19,25)26/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a 36n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313343
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES CNS(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
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n/an/an/an/a 6n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313355
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31)
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n/an/an/an/a 12n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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n/an/an/an/a 20n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183654
PNG
(US9150519, 1-30)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-23(14-5-3-2-4-6-14)17-11-16(20-12-21-17)18(24)22-13-7-9-15(10-8-13)27(19,25)26/h7-12,14H,2-6H2,1H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a 674n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313337
PNG
(6-(cyclohexyl(methyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-13-10-15(28(20,26)27)8-9-16(13)23-19(25)17-11-18(22-12-21-17)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)(H2,20,26,27)
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US Patent
n/an/an/an/a 65n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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US Patent
n/an/an/an/a 440n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313337
PNG
(6-(cyclohexyl(methyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-13-10-15(28(20,26)27)8-9-16(13)23-19(25)17-11-18(22-12-21-17)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)(H2,20,26,27)
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US Patent
n/an/an/an/a>3.00E+4n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair