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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor (T790M)' AND taxid = 9606   
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
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228125
PNG
((e)-n-(4-((3,4-dichloro-2-fluorophenyl)amino)-7-et...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C26H26Cl2FN5O4/c1-2-36-20-11-18-15(26(31-14-30-18)33-17-6-5-16(27)24(28)25(17)29)10-19(20)32-23(35)4-3-7-34-12-21-22(13-34)38-9-8-37-21/h3-6,10-11,14,21-22H,2,7-9,12-13H2,1H3,(H,32,35)(H,30,31,33)/b4-3+/t21-,22+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270538
PNG
(US10059688, Example 4)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(N)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H30ClN7O3/c1-33(2)16-10-12-34(13-11-16)17-8-9-21(22(14-17)37-3)31-26-29-15-19(27)25(32-26)30-20-7-5-4-6-18(20)23(35)24(28)36/h4-9,14-16H,10-13H2,1-3H3,(H2,28,36)(H2,29,30,31,32)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228117
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C32H33ClN6O5/c1-2-41-28-16-25-23(15-26(28)38-31(40)7-5-11-39-17-29-30(18-39)43-13-12-42-29)32(36-20-35-25)37-21-8-9-27(24(33)14-21)44-19-22-6-3-4-10-34-22/h3-10,14-16,20,29-30H,2,11-13,17-19H2,1H3,(H,38,40)(H,35,36,37)/b7-5+/t29-,30+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228126
PNG
((e)-n-(4-((3,4-dichloro-2-fluorophenyl)amino)-7-(2...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C27H28Cl2FN5O5/c1-37-7-8-38-21-12-19-16(27(32-15-31-19)34-18-5-4-17(28)25(29)26(18)30)11-20(21)33-24(36)3-2-6-35-13-22-23(14-35)40-10-9-39-22/h2-5,11-12,15,22-23H,6-10,13-14H2,1H3,(H,33,36)(H,31,32,34)/b3-2+/t22-,23+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270544
PNG
(2-(2-(5-chloro-2-(4-(4- (dimethylamino)piperidin- ...)
Show SMILES COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1N1CCC(CC1)N(C)C
Show InChI InChI=1S/C28H34ClN7O3/c1-34(2)19-12-14-36(15-13-19)23-11-10-18(16-24(23)39-5)31-28-30-17-21(29)26(33-28)32-22-9-7-6-8-20(22)25(37)27(38)35(3)4/h6-11,16-17,19H,12-15H2,1-5H3,(H2,30,31,32,33)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228118
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES Clc1cc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)cc23)ccc1OCc1ccccn1
Show InChI InChI=1S/C34H35ClN6O6/c35-26-14-22(6-7-29(26)46-19-23-4-1-2-9-36-23)39-34-25-15-28(30(16-27(25)37-21-38-34)47-24-8-11-43-20-24)40-33(42)5-3-10-41-17-31-32(18-41)45-13-12-44-31/h1-7,9,14-16,21,24,31-32H,8,10-13,17-20H2,(H,40,42)(H,37,38,39)/b5-3+/t24-,31-,32+/m0/s1
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228109
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-ethoxy...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C26H27ClFN5O4/c1-2-35-22-12-20-17(26(30-15-29-20)31-16-5-6-19(28)18(27)10-16)11-21(22)32-25(34)4-3-7-33-13-23-24(14-33)37-9-8-36-23/h3-6,10-12,15,23-24H,2,7-9,13-14H2,1H3,(H,32,34)(H,29,30,31)/b4-3+/t23-,24+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228124
PNG
((e)-n-(4-((3,4-dichloro-2-fluorophenyl)amino)-7-me...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C25H24Cl2FN5O4/c1-35-19-10-17-14(25(30-13-29-17)32-16-5-4-15(26)23(27)24(16)28)9-18(19)31-22(34)3-2-6-33-11-20-21(12-33)37-8-7-36-20/h2-5,9-10,13,20-21H,6-8,11-12H2,1H3,(H,31,34)(H,29,30,32)/b3-2+/t20-,21+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228110
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((s)-...)
Show SMILES Fc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)cc23)cc1Cl
Show InChI InChI=1S/C28H29ClFN5O5/c29-20-10-17(3-4-21(20)30)33-28-19-11-23(24(12-22(19)31-16-32-28)40-18-5-7-37-15-18)34-27(36)2-1-6-35-13-25-26(14-35)39-9-8-38-25/h1-4,10-12,16,18,25-26H,5-9,13-15H2,(H,34,36)(H,31,32,33)/b2-1+/t18-,25-,26+/m0/s1
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228127
PNG
((e)-n-(4-((3,4-dichloro-2-fluorophenyl)amino)-7-((...)
Show SMILES Fc1c(Cl)c(Cl)ccc1Nc1ncnc2cc(O[C@H]3CCOC3)c(NC(=O)\C=C\CN3C[C@H]4OCCO[C@H]4C3)cc12
Show InChI InChI=1S/C28H28Cl2FN5O5/c29-18-3-4-19(27(31)26(18)30)35-28-17-10-21(22(11-20(17)32-15-33-28)41-16-5-7-38-14-16)34-25(37)2-1-6-36-12-23-24(13-36)40-9-8-39-23/h1-4,10-11,15-16,23-24H,5-9,12-14H2,(H,34,37)(H,32,33,35)/b2-1+/t16-,23-,24+/m0/s1
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228107
PNG
( (E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-metho...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O4/c1-34-21-11-19-16(25(29-14-28-19)30-15-4-5-18(27)17(26)9-15)10-20(21)31-24(33)3-2-6-32-12-22-23(13-32)36-8-7-35-22/h2-5,9-11,14,22-23H,6-8,12-13H2,1H3,(H,31,33)(H,28,29,30)/b3-2+/t22-,23+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228116
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C31H31ClN6O5/c1-40-27-15-24-22(14-25(27)37-30(39)6-4-10-38-16-28-29(17-38)42-12-11-41-28)31(35-19-34-24)36-20-7-8-26(23(32)13-20)43-18-21-5-2-3-9-33-21/h2-9,13-15,19,28-29H,10-12,16-18H2,1H3,(H,37,39)(H,34,35,36)/b6-4+/t28-,29+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228111
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(2-met...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C27H29ClFN5O5/c1-36-7-8-37-23-13-21-18(27(31-16-30-21)32-17-4-5-20(29)19(28)11-17)12-22(23)33-26(35)3-2-6-34-14-24-25(15-34)39-10-9-38-24/h2-5,11-13,16,24-25H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t24-,25+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195864
PNG
(US9670213, Compound 009 4-(dimethylamino)-N-(4-(2-...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)\C=C\CN(C)C)cc4)c3n2)cc1
Show InChI InChI=1S/C25H25N7O3/c1-31(2)14-4-5-22(33)28-17-6-10-19(11-7-17)32-23(34)16-26-21-15-27-25(30-24(21)32)29-18-8-12-20(35-3)13-9-18/h4-13,15-16H,14H2,1-3H3,(H,28,33)(H,27,29,30)/b5-4+
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270543
PNG
(US10059688, Example 115)
Show SMILES CN(C)CCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)cc1NC(=O)C=C
Show InChI InChI=1S/C27H30ClN7O4/c1-6-23(36)31-21-15-17(11-12-22(21)39-14-13-34(2)3)30-27-29-16-19(28)25(33-27)32-20-10-8-7-9-18(20)24(37)26(38)35(4)5/h6-12,15-16H,1,13-14H2,2-5H3,(H,31,36)(H2,29,30,32,33)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228113
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(metho...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O4/c1-34-21-11-19-16(25(29-14-28-19)30-15-4-5-18(27)17(26)9-15)10-20(21)31-24(33)3-2-6-32-12-22-23(13-32)36-8-7-35-22/h2-5,9-11,14,22-23H,6-8,12-13H2,1H3,(H,31,33)(H,28,29,30)/b3-2+/t22-,23+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228121
PNG
((e)-n-(7-ethoxy-4-((1-(3-fluorobenzyl)-1h-indazol-...)
Show SMILES CCOc1cc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C34H34FN7O4/c1-2-44-30-16-27-26(15-28(30)40-33(43)7-4-10-41-19-31-32(20-41)46-12-11-45-31)34(37-21-36-27)39-25-8-9-29-23(14-25)17-38-42(29)18-22-5-3-6-24(35)13-22/h3-9,13-17,21,31-32H,2,10-12,18-20H2,1H3,(H,40,43)(H,36,37,39)/b7-4+/t31-,32+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270542
PNG
(2-(2-(2-(4-acryloyl-3,4- dihydro-2H-benzo[b][1,4] ...)
Show SMILES CN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3OCCN(C(=O)C=C)c3c2)ncc1Cl
Show InChI InChI=1S/C25H23ClN6O4/c1-4-21(33)32-11-12-36-20-10-9-15(13-19(20)32)28-25-27-14-17(26)23(30-25)29-18-8-6-5-7-16(18)22(34)24(35)31(2)3/h4-10,13-14H,1,11-12H2,2-3H3,(H2,27,28,29,30)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270540
PNG
(N-(3-(5-chloro-4-(2-(2- (dimethylamino)-2-oxoacety...)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(=O)N(C)C)n1
Show InChI InChI=1S/C24H23ClN6O4/c1-5-20(32)27-14-10-11-19(35-4)18(12-14)29-24-26-13-16(25)22(30-24)28-17-9-7-6-8-15(17)21(33)23(34)31(2)3/h5-13H,1H2,2-4H3,(H,27,32)(H2,26,28,29,30)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228108
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-methox...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O4/c1-34-21-11-19-16(25(29-14-28-19)30-15-4-5-18(27)17(26)9-15)10-20(21)31-24(33)3-2-6-32-12-22-23(13-32)36-8-7-35-22/h2-5,9-11,14,22-23H,6-8,12-13H2,1H3,(H,31,33)(H,28,29,30)/b3-2+/t22-,23-/m0/s1
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270541
PNG
(US10059688, Example 74)
Show SMILES CN(C)C(=O)C(=O)c1ccccc1Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C16H14Cl2N2O2/c1-20(2)16(22)15(21)11-5-3-4-6-13(11)19-14-9-10(17)7-8-12(14)18/h3-9,19H,1-2H3
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195861
PNG
(US9670213, Compound 006 N-(3-(2-(4-methoxyphenylam...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C22H18N6O3/c1-3-19(29)25-15-5-4-6-16(11-15)28-20(30)13-23-18-12-24-22(27-21(18)28)26-14-7-9-17(31-2)10-8-14/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228128
PNG
((e)-n-(4-((3-chloro-2,4-difluorophenyl)amino)-7-me...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C25H24ClF2N5O4/c1-35-19-10-17-14(25(30-13-29-17)32-16-5-4-15(27)23(26)24(16)28)9-18(19)31-22(34)3-2-6-33-11-20-21(12-33)37-8-7-36-20/h2-5,9-10,13,20-21H,6-8,11-12H2,1H3,(H,31,34)(H,29,30,32)/b3-2+/t20-,21+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228112
PNG
((e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(2,2,2...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCC(F)(F)F)c(NC(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)cc23)cc1Cl
Show InChI InChI=1S/C26H24ClF4N5O4/c27-17-8-15(3-4-18(17)28)34-25-16-9-20(21(40-13-26(29,30)31)10-19(16)32-14-33-25)35-24(37)2-1-5-36-11-22-23(12-36)39-7-6-38-22/h1-4,8-10,14,22-23H,5-7,11-13H2,(H,35,37)(H,32,33,34)/b2-1+/t22-,23+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228120
PNG
((e)-n-(4-((1-(3-fluorobenzyl)-1h-indazol-5-yl)amin...)
Show SMILES COc1cc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C33H32FN7O4/c1-43-29-15-26-25(14-27(29)39-32(42)6-3-9-40-18-30-31(19-40)45-11-10-44-30)33(36-20-35-26)38-24-7-8-28-22(13-24)16-37-41(28)17-21-4-2-5-23(34)12-21/h2-8,12-16,20,30-31H,9-11,17-19H2,1H3,(H,39,42)(H,35,36,38)/b6-3+/t30-,31+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM270539
PNG
(2-(2-(5-chloro-2-(3-methoxy- 4-(4-methylpiperazin-...)
Show SMILES COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O3/c1-32(2)25(36)23(35)18-7-5-6-8-20(18)30-24-19(27)16-28-26(31-24)29-17-9-10-21(22(15-17)37-4)34-13-11-33(3)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H2,28,29,30,31)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228115
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)cc23)ccc1OCc1ccccn1
Show InChI InChI=1S/C30H29ClN6O4/c31-24-15-21(7-9-26(24)41-18-22-4-1-2-10-32-22)36-30-23-14-20(6-8-25(23)33-19-34-30)35-29(38)5-3-11-37-16-27-28(17-37)40-13-12-39-27/h1-10,14-15,19,27-28H,11-13,16-18H2,(H,35,38)(H,33,34,36)/b5-3+/t27-,28+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228122
PNG
((e)-n-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)...)
Show SMILES COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C32H31ClFN5O5/c1-41-28-15-25-23(14-26(28)38-31(40)6-3-9-39-16-29-30(17-39)43-11-10-42-29)32(36-19-35-25)37-22-7-8-27(24(33)13-22)44-18-20-4-2-5-21(34)12-20/h2-8,12-15,19,29-30H,9-11,16-18H2,1H3,(H,38,40)(H,35,36,37)/b6-3+/t29-,30+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228119
PNG
((e)-n-(4-((1-(3-fluorobenzyl)-1h-indazol-5-yl)amin...)
Show SMILES Fc1cccc(Cn2ncc3cc(Nc4ncnc5ccc(NC(=O)\C=C\CN6C[C@H]7OCCO[C@H]7C6)cc45)ccc23)c1
Show InChI InChI=1S/C32H30FN7O3/c33-23-4-1-3-21(13-23)17-40-28-9-7-24(14-22(28)16-36-40)38-32-26-15-25(6-8-27(26)34-20-35-32)37-31(41)5-2-10-39-18-29-30(19-39)43-12-11-42-29/h1-9,13-16,20,29-30H,10-12,17-19H2,(H,37,41)(H,34,35,38)/b5-2+/t29-,30+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM235633
PNG
(US9388170, 20)
Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1
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TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


US Patent US9388170 (2016)


BindingDB Entry DOI: 10.7270/Q2P849S4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM50123190
PNG
(CHEMBL3622645 | US9388170, 13)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1
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TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


US Patent US9388170 (2016)


BindingDB Entry DOI: 10.7270/Q2P849S4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228123
PNG
((e)-n-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C33H33ClFN5O5/c1-2-42-29-16-26-24(15-27(29)39-32(41)7-4-10-40-17-30-31(18-40)44-12-11-43-30)33(37-20-36-26)38-23-8-9-28(25(34)14-23)45-19-21-5-3-6-22(35)13-21/h3-9,13-16,20,30-31H,2,10-12,17-19H2,1H3,(H,39,41)(H,36,37,38)/b7-4+/t30-,31+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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Synovo GmbH

US Patent


Assay Description
FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the fol...


US Patent US9416123 (2016)


BindingDB Entry DOI: 10.7270/Q2V123PP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM228114
PNG
((e)-n-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=O)\C=C\CN5C[C@H]6OCCO[C@H]6C5)cc34)cc2Cl)c1
Show InChI InChI=1S/C31H29ClFN5O4/c32-25-15-23(7-9-27(25)42-18-20-3-1-4-21(33)13-20)37-31-24-14-22(6-8-26(24)34-19-35-31)36-30(39)5-2-10-38-16-28-29(17-38)41-12-11-40-28/h1-9,13-15,19,28-29H,10-12,16-18H2,(H,36,39)(H,34,35,37)/b5-2+/t28-,29+
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SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195857
PNG
(US9670213, Compound 002 N-(4-(2-(4-methoxyphenylam...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)C=C)cc4)c3n2)cc1
Show InChI InChI=1S/C22H18N6O3/c1-3-19(29)25-14-4-8-16(9-5-14)28-20(30)13-23-18-12-24-22(27-21(18)28)26-15-6-10-17(31-2)11-7-15/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM50391089
PNG
(BPI-2009 | CHEMBL2087361 | Conmana | Icotinib | Lc...)
Show SMILES C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1
Show InChI InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
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BETTA PHARMACEUTICALS CO., LTD.

US Patent


Assay Description
TBD


US Patent US10059688 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM50379214
PNG
(CHEMBL2011291 | US9416123, 6)
Show SMILES Nc1c(c(nn1-c1c(Cl)cc(Cl)cc1Cl)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12Cl3FN4/c21-13-9-15(22)19(16(23)10-13)28-20(25)17(11-1-3-14(24)4-2-11)18(27-28)12-5-7-26-8-6-12/h1-10H,25H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Synovo GmbH

US Patent


Assay Description
FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the fol...


US Patent US9416123 (2016)


BindingDB Entry DOI: 10.7270/Q2V123PP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195865
PNG
(US9670213, Compound 010 4-(dimethylamino)-N-(3-(2-...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)\C=C\CN(C)C)c4)c3n2)cc1
Show InChI InChI=1S/C25H25N7O3/c1-31(2)13-5-8-22(33)28-18-6-4-7-19(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-9-11-20(35-3)12-10-17/h4-12,14-16H,13H2,1-3H3,(H,28,33)(H,27,29,30)/b8-5+
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n/an/a 2.25E+3n/an/an/an/an/an/a



East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM50379214
PNG
(CHEMBL2011291 | US9416123, 6)
Show SMILES Nc1c(c(nn1-c1c(Cl)cc(Cl)cc1Cl)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12Cl3FN4/c21-13-9-15(22)19(16(23)10-13)28-20(25)17(11-1-3-14(24)4-2-11)18(27-28)12-5-7-26-8-6-12/h1-10H,25H2
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n/an/a 3.30E+3n/an/an/an/an/an/a



Synovo GmbH

US Patent


Assay Description
FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the fol...


US Patent US9416123 (2016)


BindingDB Entry DOI: 10.7270/Q2V123PP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195858
PNG
(US9670213, Compound 003 N-(4-(2-(4-morpholino-phen...)
Show SMILES C=CC(=O)Nc1ccc(cc1)-n1c2nc(Nc3ccc(cc3)N3CCOCC3)ncc2ncc1=O
Show InChI InChI=1S/C25H23N7O3/c1-2-22(33)28-17-5-9-20(10-6-17)32-23(34)16-26-21-15-27-25(30-24(21)32)29-18-3-7-19(8-4-18)31-11-13-35-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30)
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n/an/a 8.70E+3n/an/an/an/an/an/a



East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195859
PNG
(US9670213, Compound 004 N-(4-(2-(4-methoxyphenylam...)
Show SMILES COc1ccc(Nc2ncc3nc(C)c(=O)n(-c4ccc(NC(=O)C=C)cc4)c3n2)cc1
Show InChI InChI=1S/C23H20N6O3/c1-4-20(30)26-15-5-9-17(10-6-15)29-21-19(25-14(2)22(29)31)13-24-23(28-21)27-16-7-11-18(32-3)12-8-16/h4-13H,1H2,2-3H3,(H,26,30)(H,24,27,28)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195863
PNG
(US9670213, Compound 008 N-(4-(2-(4-methoxyphenylam...)
Show SMILES CCC(=O)Nc1ccc(cc1)-n1c2nc(Nc3ccc(OC)cc3)ncc2ncc1=O
Show InChI InChI=1S/C22H20N6O3/c1-3-19(29)25-14-4-8-16(9-5-14)28-20(30)13-23-18-12-24-22(27-21(18)28)26-15-6-10-17(31-2)11-7-15/h4-13H,3H2,1-2H3,(H,25,29)(H,24,26,27)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195862
PNG
(US9670213, Compound 007 N-(3-(2-(4-methoxyphenylam...)
Show SMILES CCC(=O)Nc1cccc(c1)-n1c2nc(Nc3ccc(OC)cc3)ncc2ncc1=O
Show InChI InChI=1S/C22H20N6O3/c1-3-19(29)25-15-5-4-6-16(11-15)28-20(30)13-23-18-12-24-22(27-21(18)28)26-14-7-9-17(31-2)10-8-14/h4-13H,3H2,1-2H3,(H,25,29)(H,24,26,27)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195081
PNG
(US9670213, Compound 001 8-(4-aminophenyl)-2-(4-met...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1
Show InChI InChI=1S/C19H16N6O2/c1-27-15-8-4-13(5-9-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-6-2-12(20)3-7-14/h2-11H,20H2,1H3,(H,22,23,24)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM195860
PNG
(US9670213, Compound 005 8-(3-aminophenyl)-2-(4-met...)
Show SMILES COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(N)c4)c3n2)cc1
Show InChI InChI=1S/C19H16N6O2/c1-27-15-7-5-13(6-8-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-4-2-3-12(20)9-14/h2-11H,20H2,1H3,(H,22,23,24)
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East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair