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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'schweighoffer' and Initial = 'fj'   
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 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)


BindingDB Entry DOI: 10.7270/Q2765CZV
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)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103621
PNG
(US8563594, 171)
Show SMILES Oc1ccc2n(Cc3ccccn3)c(C3CCCC3)c(C(=O)NCc3ccc(F)c(F)c3)c2c1
Show InChI InChI=1S/C27H25F2N3O2/c28-22-10-8-17(13-23(22)29)15-31-27(34)25-21-14-20(33)9-11-24(21)32(16-19-7-3-4-12-30-19)26(25)18-5-1-2-6-18/h3-4,7-14,18,33H,1-2,5-6,15-16H2,(H,31,34)
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n/an/a 17n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM101037
PNG
(US8524917, 10 | US8563594, 168)
Show SMILES CCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C28H28F2N2O2/c1-4-34-21-11-12-22-25(15-21)32(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(33)31-16-20-10-13-23(29)24(30)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,31,33)
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n/an/a 19n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103616
PNG
(US8563594, 166)
Show SMILES Oc1ccc2n(Cc3ccccc3)c(C3CCCC3)c(C(=O)NCc3ccc(F)c(F)c3)c2c1
Show InChI InChI=1S/C28H26F2N2O2/c29-23-12-10-19(14-24(23)30)16-31-28(34)26-22-15-21(33)11-13-25(22)32(17-18-6-2-1-3-7-18)27(26)20-8-4-5-9-20/h1-3,6-7,10-15,20,33H,4-5,8-9,16-17H2,(H,31,34)
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n/an/a 31n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103614
PNG
(US8563594, 164)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C26H24F2N2O2/c1-16(2)25-24(26(32)29-14-18-8-10-21(27)22(28)12-18)20-13-19(31)9-11-23(20)30(25)15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,29,32)
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n/an/a 35n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103617
PNG
(US8563594, 167)
Show SMILES CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C26H24F2N2O/c1-17(2)25-24(26(31)29-15-19-12-13-21(27)22(28)14-19)20-10-6-7-11-23(20)30(25)16-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,29,31)
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n/an/a 209n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103604
PNG
(US8563594, 153)
Show SMILES Cc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C22H25N2O3P/c1-17-8-10-18(11-9-17)21-13-12-20(16-23-14-5-15-28(25,26)27)24-22(21)19-6-3-2-4-7-19/h2-4,6-13,23H,5,14-16H2,1H3,(H2,25,26,27)
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n/an/a 231n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103611
PNG
(US8563594, 160)
Show SMILES CCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C24H29N2O3P/c1-2-7-19-10-12-20(13-11-19)23-15-14-22(18-25-16-6-17-30(27,28)29)26-24(23)21-8-4-3-5-9-21/h3-5,8-15,25H,2,6-7,16-18H2,1H3,(H2,27,28,29)
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n/an/a 319n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM38239
PNG
(US8563594, 154 | US8563594, Unnumbered 2)
Show SMILES CCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C23H27N2O3P/c1-2-18-9-11-19(12-10-18)22-14-13-21(17-24-15-6-16-29(26,27)28)25-23(22)20-7-4-3-5-8-20/h3-5,7-14,24H,2,6,15-17H2,1H3,(H2,26,27,28)
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n/an/a 319n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM38239
PNG
(US8563594, 154 | US8563594, Unnumbered 2)
Show SMILES CCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C23H27N2O3P/c1-2-18-9-11-19(12-10-18)22-14-13-21(17-24-15-6-16-29(26,27)28)25-23(22)20-7-4-3-5-8-20/h3-5,7-14,24H,2,6,15-17H2,1H3,(H2,26,27,28)
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n/an/a 319n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103608
PNG
(US8563594, 157)
Show SMILES CCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)nc1-c1ccncc1
Show InChI InChI=1S/C22H26N3O3P/c1-2-17-4-6-18(7-5-17)21-9-8-20(16-24-12-3-15-29(26,27)28)25-22(21)19-10-13-23-14-11-19/h4-11,13-14,24H,2-3,12,15-16H2,1H3,(H2,26,27,28)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103603
PNG
(US8563594, 152)
Show SMILES OP(O)(=O)CCCNCc1ccc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C21H23N2O3P/c24-27(25,26)15-7-14-22-16-19-12-13-20(17-8-3-1-4-9-17)21(23-19)18-10-5-2-6-11-18/h1-6,8-13,22H,7,14-16H2,(H2,24,25,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103609
PNG
(US8563594, 158)
Show SMILES CCc1ccc(cc1)-c1ccc(CNCCP(O)(O)=O)nc1-c1ccncc1
Show InChI InChI=1S/C21H24N3O3P/c1-2-16-3-5-17(6-4-16)20-8-7-19(15-23-13-14-28(25,26)27)24-21(20)18-9-11-22-12-10-18/h3-12,23H,2,13-15H2,1H3,(H2,25,26,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103606
PNG
(US8563594, 155)
Show SMILES CCc1ccc(cc1)-c1ccc(CNCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C22H25N2O3P/c1-2-17-8-10-18(11-9-17)21-13-12-20(16-23-14-15-28(25,26)27)24-22(21)19-6-4-3-5-7-19/h3-13,23H,2,14-16H2,1H3,(H2,25,26,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103613
PNG
(US8563594, 162)
Show SMILES Cc1ccc(cc1)-c1ccc(COCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C22H24NO4P/c1-17-8-10-18(11-9-17)21-13-12-20(16-27-14-5-15-28(24,25)26)23-22(21)19-6-3-2-4-7-19/h2-4,6-13H,5,14-16H2,1H3,(H2,24,25,26)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM103612
PNG
(US8563594, 161)
Show SMILES CCc1ccc(cc1)-c1ccc(COCCCP(O)(O)=O)nc1-c1ccccc1
Show InChI InChI=1S/C23H26NO4P/c1-2-18-9-11-19(12-10-18)22-14-13-21(17-28-15-6-16-29(25,26)27)24-23(22)20-7-4-3-5-8-20/h3-5,7-14H,2,6,15-17H2,1H3,(H2,25,26,27)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
FLIPR assay using S1P3 receptor inhibitor.


US Patent US8563594 (2013)


BindingDB Entry DOI: 10.7270/Q2765CZV
More data for this
Ligand-Target Pair