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Compile Data Set for Download or QSAR

Found 28 hits of Enz. Inhib. data with enzyme = 'Epidermal growth factor receptor and ErbB2 (HER1 and HER2)' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264170
PNG
((E)-N-(7-(((R)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1COCCO1
Show InChI InChI=1S/C28H31ClFN5O5/c1-37-14-19-6-8-35(19)7-2-3-27(36)34-25-12-21-24(13-26(25)40-16-20-15-38-9-10-39-20)31-17-32-28(21)33-18-4-5-23(30)22(29)11-18/h2-5,11-13,17,19-20H,6-10,14-16H2,1H3,(H,34,36)(H,31,32,33)/b3-2+/t19-,20-/m1/s1
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UniChem
n/an/a 1.20n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264168
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-7-((S)-tet...)
Show SMILES COCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C27H29ClFN5O4/c1-36-14-18-6-9-34(18)8-2-3-26(35)33-24-12-20-23(13-25(24)38-19-7-10-37-15-19)30-16-31-27(20)32-17-4-5-22(29)21(28)11-17/h2-5,11-13,16,18-19H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t18?,19-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264160
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-ethoxy...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@@H]1COC
Show InChI InChI=1S/C25H27ClFN5O3/c1-3-35-23-13-21-18(25(29-15-28-21)30-16-6-7-20(27)19(26)11-16)12-22(23)31-24(33)5-4-9-32-10-8-17(32)14-34-2/h4-7,11-13,15,17H,3,8-10,14H2,1-2H3,(H,31,33)(H,28,29,30)/b5-4+/t17-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264129
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-methox...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
Show InChI InChI=1S/C24H25ClFN5O3/c1-33-13-16-7-9-31(16)8-3-4-23(32)30-21-11-17-20(12-22(21)34-2)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264162
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(2-met...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@@H]1COC
Show InChI InChI=1S/C26H29ClFN5O4/c1-35-10-11-37-24-14-22-19(26(30-16-29-22)31-17-5-6-21(28)20(27)12-17)13-23(24)32-25(34)4-3-8-33-9-7-18(33)15-36-2/h3-6,12-14,16,18H,7-11,15H2,1-2H3,(H,32,34)(H,29,30,31)/b4-3+/t18-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264175
PNG
((E)-N-(7-((1R,5S,6R)-3-oxabicyclo[3.1.0]hexan-6-yl...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1[C@@H]2COC[C@H]12
Show InChI InChI=1S/C29H31ClFN5O4/c1-38-12-18-6-8-36(18)7-2-3-28(37)35-26-10-19-25(11-27(26)40-15-22-20-13-39-14-21(20)22)32-16-33-29(19)34-17-4-5-24(31)23(30)9-17/h2-5,9-11,16,18,20-22H,6-8,12-15H2,1H3,(H,35,37)(H,32,33,34)/b3-2+/t18-,20-,21+,22+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264163
PNG
((S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(2-met...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@H]1COC
Show InChI InChI=1S/C26H29ClFN5O4/c1-35-10-11-37-24-14-22-19(26(30-16-29-22)31-17-5-6-21(28)20(27)12-17)13-23(24)32-25(34)4-3-8-33-9-7-18(33)15-36-2/h3-6,12-14,16,18H,7-11,15H2,1-2H3,(H,32,34)(H,29,30,31)/b4-3+/t18-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264173
PNG
((E)-N-(7-(((S)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES COCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1COCCO1
Show InChI InChI=1S/C28H31ClFN5O5/c1-37-14-19-6-8-35(19)7-2-3-27(36)34-25-12-21-24(13-26(25)40-16-20-15-38-9-10-39-20)31-17-32-28(21)33-18-4-5-23(30)22(29)11-18/h2-5,11-13,17,19-20H,6-10,14-16H2,1H3,(H,34,36)(H,31,32,33)/b3-2+/t19?,20-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264128
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-7-methoxyq...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCC1CO
Show InChI InChI=1S/C23H23ClFN5O3/c1-33-21-11-19-16(23(27-13-26-19)28-14-4-5-18(25)17(24)9-14)10-20(21)29-22(32)3-2-7-30-8-6-15(30)12-31/h2-5,9-11,13,15,31H,6-8,12H2,1H3,(H,29,32)(H,26,27,28)/b3-2+
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n/an/a 5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264161
PNG
((S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-ethoxy...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@H]1COC
Show InChI InChI=1S/C25H27ClFN5O3/c1-3-35-23-13-21-18(25(29-15-28-21)30-16-6-7-20(27)19(26)11-16)12-22(23)31-24(33)5-4-9-32-10-8-17(32)14-34-2/h4-7,11-13,15,17H,3,8-10,14H2,1-2H3,(H,31,33)(H,28,29,30)/b5-4+/t17-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264167
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-7-((S)-tet...)
Show SMILES OCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C26H27ClFN5O4/c27-20-10-16(3-4-21(20)28)31-26-19-11-23(32-25(35)2-1-7-33-8-5-17(33)13-34)24(12-22(19)29-15-30-26)37-18-6-9-36-14-18/h1-4,10-12,15,17-18,34H,5-9,13-14H2,(H,32,35)(H,29,30,31)/b2-1+/t17?,18-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264174
PNG
((E)-N-(7-((1R,5S,6R)-3-oxabicyclo[3.1.0]hexan-6-yl...)
Show SMILES OCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1[C@@H]2COC[C@H]12
Show InChI InChI=1S/C28H29ClFN5O4/c29-22-8-16(3-4-23(22)30)33-28-18-9-25(34-27(37)2-1-6-35-7-5-17(35)11-36)26(10-24(18)31-15-32-28)39-14-21-19-12-38-13-20(19)21/h1-4,8-10,15,17,19-21,36H,5-7,11-14H2,(H,34,37)(H,31,32,33)/b2-1+/t17?,19-,20+,21+
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n/an/a 11.2n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264171
PNG
((E)-N-(7-(((R)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES COC[C@@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1COCCO1
Show InChI InChI=1S/C28H31ClFN5O5/c1-37-14-19-6-8-35(19)7-2-3-27(36)34-25-12-21-24(13-26(25)40-16-20-15-38-9-10-39-20)31-17-32-28(21)33-18-4-5-23(30)22(29)11-18/h2-5,11-13,17,19-20H,6-10,14-16H2,1H3,(H,34,36)(H,31,32,33)/b3-2+/t19-,20+/m0/s1
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n/an/a 11.2n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264164
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(cyclopr...)
Show SMILES OCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
Show InChI InChI=1S/C26H27ClFN5O3/c27-20-10-17(5-6-21(20)28)31-26-19-11-23(32-25(35)2-1-8-33-9-7-18(33)13-34)24(36-14-16-3-4-16)12-22(19)29-15-30-26/h1-2,5-6,10-12,15-16,18,34H,3-4,7-9,13-14H2,(H,32,35)(H,29,30,31)/b2-1+
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n/an/a 11.8n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264169
PNG
((E)-N-(7-(((R)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES OCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1COCCO1
Show InChI InChI=1S/C27H29ClFN5O5/c28-21-10-17(3-4-22(21)29)32-27-20-11-24(33-26(36)2-1-6-34-7-5-18(34)13-35)25(12-23(20)30-16-31-27)39-15-19-14-37-8-9-38-19/h1-4,10-12,16,18-19,35H,5-9,13-15H2,(H,33,36)(H,30,31,32)/b2-1+/t18?,19-/m1/s1
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n/an/a 13.5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264159
PNG
((S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-methox...)
Show SMILES COC[C@@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
Show InChI InChI=1S/C24H25ClFN5O3/c1-33-13-16-7-9-31(16)8-3-4-23(32)30-21-11-17-20(12-22(21)34-2)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 14.2n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264165
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(cyclo...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-36-15-19-8-10-34(19)9-2-3-26(35)33-24-12-20-23(13-25(24)37-14-17-4-5-17)30-16-31-27(20)32-18-6-7-22(29)21(28)11-18/h2-3,6-7,11-13,16-17,19H,4-5,8-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t19-/m1/s1
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n/an/a 15.5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264176
PNG
((E)-N-(7-((1R,5S,6R)-3-oxabicyclo[3.1.0]hexan-6-yl...)
Show SMILES COC[C@@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1[C@@H]2COC[C@H]12
Show InChI InChI=1S/C29H31ClFN5O4/c1-38-12-18-6-8-36(18)7-2-3-28(37)35-26-10-19-25(11-27(26)40-15-22-20-13-39-14-21(20)22)32-16-33-29(19)34-17-4-5-24(31)23(30)9-17/h2-5,9-11,16,18,20-22H,6-8,12-15H2,1H3,(H,35,37)(H,32,33,34)/b3-2+/t18-,20-,21+,22+/m0/s1
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n/an/a 15.6n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264166
PNG
((S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(cyclo...)
Show SMILES COC[C@@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-36-15-19-8-10-34(19)9-2-3-26(35)33-24-12-20-23(13-25(24)37-14-17-4-5-17)30-16-31-27(20)32-18-6-7-22(29)21(28)11-18/h2-3,6-7,11-13,16-17,19H,4-5,8-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t19-/m0/s1
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n/an/a 32.8n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264172
PNG
((E)-N-(7-(((S)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES OCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1COCCO1
Show InChI InChI=1S/C27H29ClFN5O5/c28-21-10-17(3-4-22(21)29)32-27-20-11-24(33-26(36)2-1-6-34-7-5-18(34)13-35)25(12-23(20)30-16-31-27)39-15-19-14-37-8-9-38-19/h1-4,10-12,16,18-19,35H,5-9,13-15H2,(H,33,36)(H,30,31,32)/b2-1+/t18?,19-/m0/s1
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n/an/a 39.5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 1.40E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM26300
PNG
(2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}qu...)
Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
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n/an/an/a 4.30E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 2.60E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and 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/an/a 7.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and 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/an/a 3.50E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | N-{4-[(3-ch...)
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/an/a 8.70E+4n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM31340
PNG
(2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin...)
Show SMILES COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
Show InChI InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
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n/an/an/a 4.30E+4n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/an/a 5.00E+5n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2X63K98
More data for this
Ligand-Target Pair