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Patent code US9730934

Compile Data Set for Download or QSAR
Found 33 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM333465
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(6-methy...)
Show SMILES CN1CCC2(CC2CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)C=C)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)12-18)14-24(23)36-11-6-17-15-27(17)7-9-34(2)10-8-27/h3-5,12-14,16-17H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 0.390n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333467
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(7-methy...)
Show SMILES CN1CCC2(CC(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C28H31ClFN5O2/c1-3-26(36)34-24-13-20-23(31-17-32-27(20)33-19-4-5-22(30)21(29)12-19)14-25(24)37-11-6-18-15-28(16-18)7-9-35(2)10-8-28/h3-5,12-14,17-18H,1,6-11,15-16H2,2H3,(H,34,36)(H,31,32,33)
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n/an/a 0.560n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333448
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2- ((1R,5S...)
Show SMILES CN1C[C@H]2[C@H](CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O2/c1-3-24(33)31-22-9-16-21(10-23(22)34-7-6-15-17-11-32(2)12-18(15)17)28-13-29-25(16)30-14-4-5-20(27)19(26)8-14/h3-5,8-10,13,15,17-18H,1,6-7,11-12H2,2H3,(H,31,33)(H,28,29,30)/t15-,17-,18+
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n/an/a 0.660n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333449
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(3-methy...)
Show SMILES CN1CC2CCC(C1)C2CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-26(35)33-24-11-20-23(30-15-31-27(20)32-18-6-7-22(29)21(28)10-18)12-25(24)36-9-8-19-16-4-5-17(19)14-34(2)13-16/h3,6-7,10-12,15-17,19H,1,4-5,8-9,13-14H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 0.800n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333447
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(8-methyl-1...)
Show SMILES CN1CCC2(CCC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)O2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-17-4-5-21(29)20(28)12-17)14-24(23)36-15-18-6-7-27(37-18)8-10-34(2)11-9-27/h3-5,12-14,16,18H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 0.930n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333466
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((7-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM333446
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((8-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)CO2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-14-17-13-27(37-15-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333465
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(6-methy...)
Show SMILES CN1CCC2(CC2CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)C=C)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)12-18)14-24(23)36-11-6-17-15-27(17)7-9-34(2)10-8-27/h3-5,12-14,16-17H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1.20n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333446
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((8-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)CO2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-14-17-13-27(37-15-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1.40n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

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


(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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n/an/a 1.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333447
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(8-methyl-1...)
Show SMILES CN1CCC2(CCC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)O2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-17-4-5-21(29)20(28)12-17)14-24(23)36-15-18-6-7-27(37-18)8-10-34(2)11-9-27/h3-5,12-14,16,18H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1.70n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333466
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((7-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 1.90n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333465
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(6-methy...)
Show SMILES CN1CCC2(CC2CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)C=C)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)12-18)14-24(23)36-11-6-17-15-27(17)7-9-34(2)10-8-27/h3-5,12-14,16-17H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 2.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333467
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(7-methy...)
Show SMILES CN1CCC2(CC(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C28H31ClFN5O2/c1-3-26(36)34-24-13-20-23(31-17-32-27(20)33-19-4-5-22(30)21(29)12-19)14-25(24)37-11-6-18-15-28(16-18)7-9-35(2)10-8-28/h3-5,12-14,17-18H,1,6-11,15-16H2,2H3,(H,34,36)(H,31,32,33)
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n/an/a 3.10n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333448
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2- ((1R,5S...)
Show SMILES CN1C[C@H]2[C@H](CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O2/c1-3-24(33)31-22-9-16-21(10-23(22)34-7-6-15-17-11-32(2)12-18(15)17)28-13-29-25(16)30-14-4-5-20(27)19(26)8-14/h3-5,8-10,13,15,17-18H,1,6-7,11-12H2,2H3,(H,31,33)(H,28,29,30)/t15-,17-,18+
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n/an/a 3.40n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333467
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(7-methy...)
Show SMILES CN1CCC2(CC(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C28H31ClFN5O2/c1-3-26(36)34-24-13-20-23(31-17-32-27(20)33-19-4-5-22(30)21(29)12-19)14-25(24)37-11-6-18-15-28(16-18)7-9-35(2)10-8-28/h3-5,12-14,17-18H,1,6-11,15-16H2,2H3,(H,34,36)(H,31,32,33)
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n/an/a 3.70n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333447
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(8-methyl-1...)
Show SMILES CN1CCC2(CCC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)O2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-13-19-22(30-16-31-26(19)32-17-4-5-21(29)20(28)12-17)14-24(23)36-15-18-6-7-27(37-18)8-10-34(2)11-9-27/h3-5,12-14,16,18H,1,6-11,15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 4.30n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333448
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2- ((1R,5S...)
Show SMILES CN1C[C@H]2[C@H](CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)[C@H]2C1
Show InChI InChI=1S/C25H25ClFN5O2/c1-3-24(33)31-22-9-16-21(10-23(22)34-7-6-15-17-11-32(2)12-18(15)17)28-13-29-25(16)30-14-4-5-20(27)19(26)8-14/h3-5,8-10,13,15,17-18H,1,6-7,11-12H2,2H3,(H,31,33)(H,28,29,30)/t15-,17-,18+
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n/an/a 6.5n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333466
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((7-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)C2)CC1
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 6.5n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333446
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-((8-methyl-...)
Show SMILES CN1CCC2(CC(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)CO2)CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-14-17-13-27(37-15-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 7.10n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

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


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2 (HER2)


(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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(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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n/an/a 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

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 7.60n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent


Assay Description
Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35...


US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM333449
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(3-methy...)
Show SMILES CN1CC2CCC(C1)C2CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-26(35)33-24-11-20-23(30-15-31-27(20)32-18-6-7-22(29)21(28)10-18)12-25(24)36-9-8-19-16-4-5-17(19)14-34(2)13-16/h3,6-7,10-12,15-17,19H,1,4-5,8-9,13-14H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 8.30n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(Homo sapiens (Human))
BDBM333449
PNG
(N-[4-(3-chloro-4- fluorophenylamino)-7-(2-(3-methy...)
Show SMILES CN1CC2CCC(C1)C2CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
Show InChI InChI=1S/C27H29ClFN5O2/c1-3-26(35)33-24-11-20-23(30-15-31-27(20)32-18-6-7-22(29)21(28)10-18)12-25(24)36-9-8-19-16-4-5-17(19)14-34(2)13-16/h3,6-7,10-12,15-17,19H,1,4-5,8-9,13-14H2,2H3,(H,33,35)(H,30,31,32)
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n/an/a 12n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (HER2)


(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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n/an/a 318n/an/an/an/an/an/a



XUANZHU PHARMA CO., LTD.

US Patent




US Patent US9730934 (2017)

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