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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'tang' and Initial = 'pc'   
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-dependent glucose cotransporter 2 (SGLT2)


(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-dependent glucose cotransporter 2 (SGLT2)


(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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139994
PNG
(US8901140, 9 | US9358227, 9)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\[C@H]1CCCN1C |r|
Show InChI InChI=1/C24H25ClFN5O2/c1-3-33-22-13-20-17(12-21(22)30-23(32)9-7-16-5-4-10-31(16)2)24(28-14-27-20)29-15-6-8-19(26)18(25)11-15/h6-9,11-14,16H,3-5,10H2,1-2H3,(H,30,32)(H,27,28,29)/b9-7+/t16-/s2
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Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139993
PNG
(US8901140, 8 | US9358227, 8)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\[C@H]1CCCN1C |r|
Show InChI InChI=1/C25H27ClFN5O3/c1-32-9-3-4-17(32)6-8-24(33)31-22-13-18-21(14-23(22)35-11-10-34-2)28-15-29-25(18)30-16-5-7-20(27)19(26)12-16/h5-8,12-15,17H,3-4,9-11H2,1-2H3,(H,31,33)(H,28,29,30)/b8-6+/t17-/s2
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Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209856
PNG
(US9273052, 15 | US9566277, 15)
Show SMILES FC(F)(F)c1nnc2CN(CCn12)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C22H17F3N6O2/c23-22(24,25)21-29-27-18-12-30(8-9-31(18)21)20(33)14-5-3-4-13(10-14)11-17-15-6-1-2-7-16(15)19(32)28-26-17/h1-7,10H,8-9,11-12H2,(H,28,32)
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n/an/a 2.30n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent




US Patent US9566277 (2017)


BindingDB Entry DOI: 10.7270/Q2Q24279
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209856
PNG
(US9273052, 15 | US9566277, 15)
Show SMILES FC(F)(F)c1nnc2CN(CCn12)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C22H17F3N6O2/c23-22(24,25)21-29-27-18-12-30(8-9-31(18)21)20(33)14-5-3-4-13(10-14)11-17-15-6-1-2-7-16(15)19(32)28-26-17/h1-7,10H,8-9,11-12H2,(H,28,32)
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n/an/a 2.30n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60MWG
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
sodium-dependent glucose cotransporter 2 (SGLT2)


(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-dependent glucose cotransporter 2 (SGLT2)


(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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139992
PNG
(US8901140, 7 | US9358227, 7)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\[C@@H]1CCCN1C |r|
Show InChI InChI=1/C24H25ClFN5O2/c1-3-33-22-13-20-17(12-21(22)30-23(32)9-7-16-5-4-10-31(16)2)24(28-14-27-20)29-15-6-8-19(26)18(25)11-15/h6-9,11-14,16H,3-5,10H2,1-2H3,(H,30,32)(H,27,28,29)/b9-7+/t16-/s2
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Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311465
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-me...)
Show SMILES Cc1c([nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C27H28ClFN6O3/c1-17-24-22(33-25(17)27(36)30-7-8-35-9-11-37-12-10-35)15-31-34-26(24)32-20-5-6-23(21(28)14-20)38-16-18-3-2-4-19(29)13-18/h2-6,13-15,33H,7-12,16H2,1H3,(H,30,36)(H,32,34)
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Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
sodium-dependent glucose cotransporter 2 (SGLT2)


(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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209854
PNG
(US9273052, 2 | US9566277, 2)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2cccc2C1
Show InChI InChI=1S/C23H19FN4O2/c24-20-8-7-15(13-21-17-5-1-2-6-18(17)22(29)26-25-21)12-19(20)23(30)28-11-10-27-9-3-4-16(27)14-28/h1-9,12H,10-11,13-14H2,(H,26,29)
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n/an/a 5n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent




US Patent US9566277 (2017)


BindingDB Entry DOI: 10.7270/Q2Q24279
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209854
PNG
(US9273052, 2 | US9566277, 2)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2cccc2C1
Show InChI InChI=1S/C23H19FN4O2/c24-20-8-7-15(13-21-17-5-1-2-6-18(17)22(29)26-25-21)12-19(20)23(30)28-11-10-27-9-3-4-16(27)14-28/h1-9,12H,10-11,13-14H2,(H,26,29)
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n/an/a 5n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60MWG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139989
PNG
(US8901140, 2 | US9358227, 2)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@@H]1CCCN1 |r|
Show InChI InChI=1/C31H29ClN6O3/c1-2-40-29-16-26-24(15-27(29)38-30(39)11-9-21-7-5-13-34-21)31(20(17-33)18-36-26)37-22-8-10-28(25(32)14-22)41-19-23-6-3-4-12-35-23/h3-4,6,8-12,14-16,18,21,34H,2,5,7,13,19H2,1H3,(H,36,37)(H,38,39)/b11-9+/t21-/s2
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n/an/a 6n/an/an/an/an/an/a



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

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
sodium-dependent glucose cotransporter 2 (SGLT2)


(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-dependent glucose cotransporter 2 (SGLT2)


(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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311462
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2...)
Show SMILES CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
Show InChI InChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
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n/an/a 7n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
sodium-dependent glucose cotransporter 2 (SGLT2)


(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-dependent glucose cotransporter 2 (SGLT2)


(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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US Patent
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-dependent glucose cotransporter 2 (SGLT2)


(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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US Patent
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209857
PNG
(US9273052, 19 | US9566277, 19)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2nc(nc2C1)C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
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US Patent
n/an/a 10.2n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60MWG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209857
PNG
(US9273052, 19 | US9566277, 19)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2nc(nc2C1)C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
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US Patent
n/an/a 10.2n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent




US Patent US9566277 (2017)


BindingDB Entry DOI: 10.7270/Q2Q24279
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139991
PNG
(US8901140, 5 | US9358227, 5)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@H]1CCCN1C |r|
Show InChI InChI=1/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/s2
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US Patent
n/an/a 13n/an/an/an/an/an/a



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

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209853
PNG
(US9273052, 1 | US9566277, 1)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2c(C1)nnc2C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-27-17)9-15(16)20(34)31-7-8-32-18(11-31)28-30-21(32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
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US Patent
n/an/a 15n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent




US Patent US9566277 (2017)


BindingDB Entry DOI: 10.7270/Q2Q24279
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209853
PNG
(US9273052, 1 | US9566277, 1)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2c(C1)nnc2C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-27-17)9-15(16)20(34)31-7-8-32-18(11-31)28-30-21(32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
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US Patent
n/an/a 15n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60MWG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 15n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 19n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139988
PNG
(US8901140, 1 | US9358227, 1)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@@H]1CCCN1C |r|
Show InChI InChI=1/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/s2
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US Patent
n/an/a 48n/an/an/an/an/an/a



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

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209855
PNG
(US9273052, 3 | US9566277, 3)
Show SMILES COC(=O)c1nc(n2CCN(Cc12)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(F)(F)F
Show InChI InChI=1S/C25H19F4N5O4/c1-38-23(37)20-19-12-33(8-9-34(19)24(30-20)25(27,28)29)22(36)16-10-13(6-7-17(16)26)11-18-14-4-2-3-5-15(14)21(35)32-31-18/h2-7,10H,8-9,11-12H2,1H3,(H,32,35)
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US Patent
n/an/a 52n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60MWG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM209855
PNG
(US9273052, 3 | US9566277, 3)
Show SMILES COC(=O)c1nc(n2CCN(Cc12)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(F)(F)F
Show InChI InChI=1S/C25H19F4N5O4/c1-38-23(37)20-19-12-33(8-9-34(19)24(30-20)25(27,28)29)22(36)16-10-13(6-7-17(16)26)11-18-14-4-2-3-5-15(14)21(35)32-31-18/h2-7,10H,8-9,11-12H2,1H3,(H,32,35)
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US Patent
n/an/a 52n/an/an/an/an/a25



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent




US Patent US9566277 (2017)


BindingDB Entry DOI: 10.7270/Q2Q24279
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM139990
PNG
(US8901140, 3 | US9358227, 3)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@@H]1C[C@@H](O)CN1C |r|
Show InChI InChI=1/C32H31ClN6O4/c1-3-42-30-15-27-25(14-28(30)38-31(41)10-8-23-13-24(40)18-39(23)2)32(20(16-34)17-36-27)37-21-7-9-29(26(33)12-21)43-19-22-6-4-5-11-35-22/h4-12,14-15,17,23-24,40H,3,13,18-19H2,1-2H3,(H,36,37)(H,38,41)/b10-8+/t23-,24-/s2
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US Patent
n/an/a 59n/an/an/an/an/an/a



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

US Patent


Assay Description
The following assay may be used to determine the activity of the compounds of the invention for inhibiting EGFR kinase activity. The half maximal inh...


US Patent US8901140 (2014)


BindingDB Entry DOI: 10.7270/Q2VX0F76
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 124n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 140n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311464
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-me...)
Show SMILES CN1CCN(CCNC(=O)c2[nH]c3cnnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2C)CC1
Show InChI InChI=1S/C28H31ClFN7O2/c1-18-25-23(34-26(18)28(38)31-8-9-37-12-10-36(2)11-13-37)16-32-35-27(25)33-21-6-7-24(22(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-7,14-16,34H,8-13,17H2,1-2H3,(H,31,38)(H,33,35)
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n/an/a 257n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 420n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
sodium-dependent glucose cotransporter 1 (SGLT1)


(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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311469
PNG
(7-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2...)
Show SMILES Fc1cccc(COc2ccc(Nc3nncc4cc([nH]c34)C(=O)NCCN3CCCC3)cc2Cl)c1
Show InChI InChI=1S/C26H26ClFN6O2/c27-21-14-20(6-7-23(21)36-16-17-4-3-5-19(28)12-17)31-25-24-18(15-30-33-25)13-22(32-24)26(35)29-8-11-34-9-1-2-10-34/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33)
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n/an/a 620n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311464
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-me...)
Show SMILES CN1CCN(CCNC(=O)c2[nH]c3cnnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2C)CC1
Show InChI InChI=1S/C28H31ClFN7O2/c1-18-25-23(34-26(18)28(38)31-8-9-37-12-10-36(2)11-13-37)16-32-35-27(25)33-21-6-7-24(22(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-7,14-16,34H,8-13,17H2,1-2H3,(H,31,38)(H,33,35)
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n/an/a 843n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311466
PNG
(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-...)
Show SMILES Cc1c([nH]c2cnnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C26H28ClN7O3/c1-17-23-21(32-24(17)26(35)29-8-9-34-10-12-36-13-11-34)15-30-33-25(23)31-18-5-6-22(20(27)14-18)37-16-19-4-2-3-7-28-19/h2-7,14-15,32H,8-13,16H2,1H3,(H,29,35)(H,31,33)
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n/an/a 867n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311467
PNG
(CHEMBL1080990 | ethyl 4-(3-chloro-4-(3-fluorobenzy...)
Show SMILES CCOC(=O)c1[nH]c(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
Show InChI InChI=1S/C23H20ClFN4O3/c1-3-31-23(30)21-20-17(13(2)27-21)11-26-29-22(20)28-16-7-8-19(18(24)10-16)32-12-14-5-4-6-15(25)9-14/h4-11,27H,3,12H2,1-2H3,(H,28,29)
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n/an/a 934n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50311462
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2...)
Show SMILES CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
Show InChI InChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
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n/an/a 960n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311463
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-me...)
Show SMILES CN1CCN(CCCNC(=O)c2[nH]c3cnnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2C)CC1
Show InChI InChI=1S/C29H33ClFN7O2/c1-19-26-24(35-27(19)29(39)32-9-4-10-38-13-11-37(2)12-14-38)17-33-36-28(26)34-22-7-8-25(23(30)16-22)40-18-20-5-3-6-21(31)15-20/h3,5-8,15-17,35H,4,9-14,18H2,1-2H3,(H,32,39)(H,34,36)
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n/an/a 980n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311462
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2...)
Show SMILES CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
Show InChI InChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
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n/an/a 1.16E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311467
PNG
(CHEMBL1080990 | ethyl 4-(3-chloro-4-(3-fluorobenzy...)
Show SMILES CCOC(=O)c1[nH]c(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
Show InChI InChI=1S/C23H20ClFN4O3/c1-3-31-23(30)21-20-17(13(2)27-21)11-26-29-22(20)28-16-7-8-19(18(24)10-16)32-12-14-5-4-6-15(25)9-14/h4-11,27H,3,12H2,1-2H3,(H,28,29)
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n/an/a 1.21E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
sodium-dependent glucose cotransporter 1 (SGLT1)


(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
sodium-dependent glucose cotransporter 1 (SGLT1)


(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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50311462
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2...)
Show SMILES CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
Show InChI InChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
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n/an/a 1.28E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.52E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.89E+3n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human SKBR3 cells by HTRF assay


Bioorg Med Chem Lett 19: 6437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.038
BindingDB Entry DOI: 10.7270/Q25B02K2
More data for this
Ligand-Target Pair
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