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Patent code US9707205

Compile Data Set for Download or QSAR
Found 16 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


(Homo sapiens (Human))
BDBM255778
PNG
(3-(3-(4-Octylphenyl)-2-oxoimidazolidin-1-yl)propan...)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCN(CCC(O)=O)C1=O
Show InChI InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-16-15-21(20(22)25)14-13-19(23)24/h9-12H,2-8,13-16H2,1H3,(H,23,24)
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n/an/an/an/a 3.21E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255777
PNG
(3-(3-(4-n-Octylphenyl)ureido)propanoic acid | US97...)
Show SMILES CCCCCCCCc1ccc(NC(=O)NCCC(O)=O)cc1
Show InChI InChI=1S/C18H28N2O3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(23)19-14-13-17(21)22/h9-12H,2-8,13-14H2,1H3,(H,21,22)(H2,19,20,23)
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n/an/an/an/a 460n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255789
PNG
(2-Amino-2-(5-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiaz...)
Show SMILES CCOc1ccc(cc1OCC)-c1nc(no1)-c1ccc2oc(cc2c1)C(N)(CO)CO
Show InChI InChI=1S/C23H25N3O6/c1-3-29-18-8-6-15(10-19(18)30-4-2)22-25-21(26-32-22)14-5-7-17-16(9-14)11-20(31-17)23(24,12-27)13-28/h5-11,27-28H,3-4,12-13,24H2,1-2H3
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n/an/an/an/a 57n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255780
PNG
(4-(4-(3-(3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl)p...)
Show SMILES OP(O)(=O)CCCCCc1ccc(CCCn2cc(C(=O)C(F)(F)F)c3ccccc23)cc1
Show InChI InChI=1S/C24H27F3NO4P/c25-24(26,27)23(29)21-17-28(22-10-4-3-9-20(21)22)15-6-8-19-13-11-18(12-14-19)7-2-1-5-16-33(30,31)32/h3-4,9-14,17H,1-2,5-8,15-16H2,(H2,30,31,32)
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n/an/an/an/a 5.99E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255781
PNG
(1-((4′-(((4-Fluorophenyl)(isopropyl)amino)me...)
Show SMILES CC(C)N(Cc1ccc(cc1)-c1ccc(CN2CC(C2)C(O)=O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C27H29FN2O2/c1-19(2)30(26-13-11-25(28)12-14-26)16-21-5-9-23(10-6-21)22-7-3-20(4-8-22)15-29-17-24(18-29)27(31)32/h3-14,19,24H,15-18H2,1-2H3,(H,31,32)
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n/an/an/an/a 600n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255784
PNG
(1-(4-(2-(6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)eth...)
Show SMILES CC1(C)C2CC1C(COc1ccc(CN3CC(C3)C(O)=O)cc1)CC2
Show InChI InChI=1S/C21H29NO3/c1-21(2)17-6-5-15(19(21)9-17)13-25-18-7-3-14(4-8-18)10-22-11-16(12-22)20(23)24/h3-4,7-8,15-17,19H,5-6,9-13H2,1-2H3,(H,23,24)
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n/an/an/an/a 140n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM255789
PNG
(2-Amino-2-(5-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiaz...)
Show SMILES CCOc1ccc(cc1OCC)-c1nc(no1)-c1ccc2oc(cc2c1)C(N)(CO)CO
Show InChI InChI=1S/C23H25N3O6/c1-3-29-18-8-6-15(10-19(18)30-4-2)22-25-21(26-32-22)14-5-7-17-16(9-14)11-20(31-17)23(24,12-27)13-28/h5-11,27-28H,3-4,12-13,24H2,1-2H3
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n/an/an/an/a 380n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255786
PNG
( (E)-2-Amino-2-(5-(5-(4-methylstyryl)-1,2,4-oxadia...)
Show SMILES Cc1ccc(\C=C\c2nc(no2)-c2ccc3oc(cc3c2)C(N)(CO)CO)cc1
Show InChI InChI=1S/C22H21N3O4/c1-14-2-4-15(5-3-14)6-9-20-24-21(25-29-20)16-7-8-18-17(10-16)11-19(28-18)22(23,12-26)13-27/h2-11,26-27H,12-13,23H2,1H3/b9-6+
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n/an/an/an/a 1.82E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255788
PNG
(2-Amino-2-(5-(5-(3-chloro-4-(thiophen-3-yl)phenyl)...)
Show SMILES NC(CO)(CO)c1cc2cc(ccc2o1)-c1noc(n1)-c1ccc(C2=CSCC=C2)c(Cl)c1
Show InChI InChI=1S/C24H20ClN3O4S/c25-19-9-15(3-5-18(19)16-2-1-7-33-11-16)23-27-22(28-32-23)14-4-6-20-17(8-14)10-21(31-20)24(26,12-29)13-30/h1-6,8-11,29-30H,7,12-13,26H2
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n/an/an/an/a 3.46E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255775
PNG
(N-(1H-Tetrazol-5-yl)methyl-4-octylbenzylamine | US...)
Show SMILES CCCCCCCCc1ccc(CN(C)c2nnn[nH]2)cc1
Show InChI InChI=1S/C17H27N5/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14-22(2)17-18-20-21-19-17/h10-13H,3-9,14H2,1-2H3,(H,18,19,20,21)
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n/an/an/an/a 290n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255776
PNG
(2-(4-(4-n-Octylphenyl)piperazin-1-yl)acetic acid |...)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCN(CC(O)=O)CC1
Show InChI InChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)22-15-13-21(14-16-22)17-20(23)24/h9-12H,2-8,13-17H2,1H3,(H,23,24)
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n/an/an/an/a 1.63E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255782
PNG
(1-((4′-(3-(3-(Trifluoromethyl)phenyl)but-2-e...)
Show SMILES C\C(=C\C(=O)c1ccc(cc1)-c1ccc(CN2CC(C2)C(O)=O)cc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H24F3NO3/c1-18(23-3-2-4-25(14-23)28(29,30)31)13-26(33)22-11-9-21(10-12-22)20-7-5-19(6-8-20)15-32-16-24(17-32)27(34)35/h2-14,24H,15-17H2,1H3,(H,34,35)/b18-13-
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n/an/an/an/a 200n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255783
PNG
(1-(4-(3-(1-Admantnyl)-4-methoxybenzyloxy)benzyl)az...)
Show SMILES COc1ccc(COc2ccc(CN3CC(C3)C(O)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H35NO4/c1-33-27-7-4-20(11-26(27)29-12-21-8-22(13-29)10-23(9-21)14-29)18-34-25-5-2-19(3-6-25)15-30-16-24(17-30)28(31)32/h2-7,11,21-24H,8-10,12-18H2,1H3,(H,31,32)
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n/an/an/an/a 60n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255779
PNG
(US9707205, 17)
Show SMILES CCCCCCCCc1ccc2n(ccc2c1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C20H28N2O3/c1-2-3-4-5-6-7-8-16-9-10-18-17(15-16)12-14-22(18)20(25)21-13-11-19(23)24/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,21,25)(H,23,24)
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n/an/an/an/a 1.76E+3n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255785
PNG
(2-Amino-2-(5-(5-(3-chloro-4-propoxyphenyl)-1,2,4-o...)
Show SMILES CCCOc1ccc(cc1Cl)-c1nc(no1)-c1ccc2oc(cc2c1)C(N)(CO)CO
Show InChI InChI=1S/C22H22ClN3O5/c1-2-7-29-18-6-4-14(9-16(18)23)21-25-20(26-31-21)13-3-5-17-15(8-13)10-19(30-17)22(24,11-27)12-28/h3-6,8-10,27-28H,2,7,11-12,24H2,1H3
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n/an/an/an/a 47n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM255787
PNG
( 2-Amino-2-(5-(5-(4-bromo-3-chlorophenyl)-1,2,4-ox...)
Show SMILES NC(CO)(CO)c1cc2cc(ccc2o1)-c1noc(n1)-c1ccc(Br)c(Cl)c1
Show InChI InChI=1S/C19H15BrClN3O4/c20-13-3-1-11(6-14(13)21)18-23-17(24-28-18)10-2-4-15-12(5-10)7-16(27-15)19(22,8-25)9-26/h1-7,25-26H,8-9,22H2
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n/an/an/an/a 260n/an/an/an/a



AKAAL PHARMA PTY LTD.

US Patent


Assay Description
Selected Compounds of the Examples were evaluated at Millipore Corporation, USA, using S1P1 receptor; [35S]-GTPgamaS binding assay. A [35S]-GTPgamaS ...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%