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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 6114   
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
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109275
PNG
(US8609622, 2)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C21H21ClF2O7/c1-29-14-5-2-10(15(23)16(14)24)6-11-7-12(3-4-13(11)22)21-19(28)17(26)18(27)20(8-25,31-21)9-30-21/h2-5,7,17-19,25-28H,6,8-9H2,1H3/t17-,18-,19+,20+,21+/m0/s1
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n/an/a 1.42n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109278
PNG
(US8609622, 5)
Show SMILES OC[C@]12COC(O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc3OCCc3c2)c1 |r|
Show InChI InChI=1S/C22H23ClO7/c23-16-3-2-15(9-14(16)8-12-1-4-17-13(7-12)5-6-28-17)22-20(27)18(25)19(26)21(10-24,30-22)11-29-22/h1-4,7,9,18-20,24-27H,5-6,8,10-11H2/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 1.49n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 3.31n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109275
PNG
(US8609622, 2)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C21H21ClF2O7/c1-29-14-5-2-10(15(23)16(14)24)6-11-7-12(3-4-13(11)22)21-19(28)17(26)18(27)20(8-25,31-21)9-30-21/h2-5,7,17-19,25-28H,6,8-9H2,1H3/t17-,18-,19+,20+,21+/m0/s1
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n/an/a 3.65n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109279
PNG
(US8609622, 7)
Show SMILES OC[C@]12COC(O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc(OCC(F)(F)F)cc2)c1 |r|
Show InChI InChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20+,22?/m0/s1
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n/an/a 4.58n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 6.35n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 6.92n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109276
PNG
(US8609622, 3)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 8.08n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109280
PNG
(US8609622, 9)
Show SMILES Cc1ccc(cc1Cc1ccc(s1)-c1ccc(F)cc1)C12OC[C@@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O |r|
Show InChI InChI=1S/C25H25FO6S/c1-14-2-5-17(25-23(30)21(28)22(29)24(12-27,32-25)13-31-25)10-16(14)11-19-8-9-20(33-19)15-3-6-18(26)7-4-15/h2-10,21-23,27-30H,11-13H2,1H3/t21-,22-,23+,24+,25?/m0/s1
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n/an/a 9.28n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Mus musculus (Mouse))
BDBM109274
PNG
(US8609622, 1)
Show SMILES OC[C@]12CO[C@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc(OCCOC3CC3)cc2)c1 |r|
Show InChI InChI=1S/C25H29ClO8/c26-20-8-3-17(25-23(30)21(28)22(29)24(13-27,34-25)14-33-25)12-16(20)11-15-1-4-18(5-2-15)31-9-10-32-19-6-7-19/h1-5,8,12,19,21-23,27-30H,6-7,9-11,13-14H2/t21-,22-,23+,24+,25+/m0/s1
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n/an/a 9.53n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109275
PNG
(US8609622, 2)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C21H21ClF2O7/c1-29-14-5-2-10(15(23)16(14)24)6-11-7-12(3-4-13(11)22)21-19(28)17(26)18(27)20(8-25,31-21)9-30-21/h2-5,7,17-19,25-28H,6,8-9H2,1H3/t17-,18-,19+,20+,21+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 1.22E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109280
PNG
(US8609622, 9)
Show SMILES Cc1ccc(cc1Cc1ccc(s1)-c1ccc(F)cc1)C12OC[C@@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O |r|
Show InChI InChI=1S/C25H25FO6S/c1-14-2-5-17(25-23(30)21(28)22(29)24(12-27,32-25)13-31-25)10-16(14)11-19-8-9-20(33-19)15-3-6-18(26)7-4-15/h2-10,21-23,27-30H,11-13H2,1H3/t21-,22-,23+,24+,25?/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109275
PNG
(US8609622, 2)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C21H21ClF2O7/c1-29-14-5-2-10(15(23)16(14)24)6-11-7-12(3-4-13(11)22)21-19(28)17(26)18(27)20(8-25,31-21)9-30-21/h2-5,7,17-19,25-28H,6,8-9H2,1H3/t17-,18-,19+,20+,21+/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109274
PNG
(US8609622, 1)
Show SMILES OC[C@]12CO[C@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc(OCCOC3CC3)cc2)c1 |r|
Show InChI InChI=1S/C25H29ClO8/c26-20-8-3-17(25-23(30)21(28)22(29)24(13-27,34-25)14-33-25)12-16(20)11-15-1-4-18(5-2-15)31-9-10-32-19-6-7-19/h1-5,8,12,19,21-23,27-30H,6-7,9-11,13-14H2/t21-,22-,23+,24+,25+/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109276
PNG
(US8609622, 3)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)c(F)c1F |r|
Show InChI InChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109278
PNG
(US8609622, 5)
Show SMILES OC[C@]12COC(O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc3OCCc3c2)c1 |r|
Show InChI InChI=1S/C22H23ClO7/c23-16-3-2-15(9-14(16)8-12-1-4-17-13(7-12)5-6-28-17)22-20(27)18(25)19(26)21(10-24,30-22)11-29-22/h1-4,7,9,18-20,24-27H,5-6,8,10-11H2/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 2.52E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109277
PNG
(US8609622, 4)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F |r|
Show InChI InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair
SGLT1 protein


(Mus musculus (Mouse))
BDBM109279
PNG
(US8609622, 7)
Show SMILES OC[C@]12COC(O1)([C@H](O)[C@@H](O)[C@@H]2O)c1ccc(Cl)c(Cc2ccc(OCC(F)(F)F)cc2)c1 |r|
Show InChI InChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20+,22?/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.43E+4n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd.; Jiangsu Hengrui Medicine Co., Ltd.

US Patent


Assay Description
Inhibitory activity of the compounds using SGLT1 and SGLT2.


US Patent US8609622 (2013)


BindingDB Entry DOI: 10.7270/Q2BC3X6H
More data for this
Ligand-Target Pair