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Compile Data Set for Download or QSAR

Found 2716 hits of ic50 for UniProtKB: P04626   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304254
PNG
(US10143695, Compound 78)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57|
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n/an/a 0.0600n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304255
PNG
(US10143695, Compound 79)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.0900n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304241
PNG
(US10143695, Compound 8A)
Show SMILES COC(=O)c1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42|
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n/an/a 0.140n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304234
PNG
(US10143695, Compound 8)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.150n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304240
PNG
(US10143695, Compound 7A)
Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40|
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n/an/a 0.150n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304245
PNG
(US10143695, Compound 28)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.160n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304257
PNG
(US10143695, Compound 83)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(CN)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58|
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n/an/a 0.180n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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PubMed
n/an/a 0.190n/an/an/an/an/an/a



Technische Universit£t Dortmund

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) T790M/L858R mutant expressed in Sf9 cells pre-incubated fo...


Bioorg Med Chem 23: 2767-80 (2015)


Article DOI: 10.1016/j.bmc.2015.04.038
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)

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


(Homo sapiens (Human))
BDBM304242
PNG
(US10143695, Compound 19)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58|
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n/an/a 0.200n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)

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


(Homo sapiens (Human))
BDBM304246
PNG
(US10143695, Compound 13A)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.280n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304254
PNG
(US10143695, Compound 78)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57|
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n/an/a 0.290n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304240
PNG
(US10143695, Compound 7A)
Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40|
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n/an/a 0.300n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304247
PNG
(US10143695, Compound 48)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1nc(cs1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:56|
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n/an/a 0.300n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50183383
PNG
(CHEMBL3818547)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1 |r|
Show InChI InChI=1/C19H15ClFN5O4/c1-29-16-6-13-10(5-14(16)25-18(27)15-7-30-19(28)26-15)17(23-8-22-13)24-9-2-3-12(21)11(20)4-9/h2-6,8,15H,7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)/t15-/s2
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n/an/a 0.310n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)

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


(Homo sapiens (Human))
BDBM304255
PNG
(US10143695, Compound 79)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.310n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50183406
PNG
(CHEMBL3818062)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C |r|
Show InChI InChI=1/C20H17ClFN5O4/c1-9-17(27-20(29)31-9)19(28)26-15-6-11-14(7-16(15)30-2)23-8-24-18(11)25-10-3-4-13(22)12(21)5-10/h3-9,17H,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t9-,17+/s2
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n/an/a 0.350n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)

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


(Homo sapiens (Human))
BDBM304242
PNG
(US10143695, Compound 19)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58|
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n/an/a 0.350n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50183388
PNG
(CHEMBL3818015)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1 |r|
Show InChI InChI=1/C19H16BrN5O4/c1-28-16-7-13-12(6-14(16)24-18(26)15-8-29-19(27)25-15)17(22-9-21-13)23-11-4-2-3-10(20)5-11/h2-7,9,15H,8H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)/t15-/s2
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n/an/a 0.380n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)

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


(Homo sapiens (Human))
BDBM50166941
PNG
(CHEMBL3797606)
Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30N6O3S/c1-5-24(33)28-18-7-6-8-20(15-18)35-25-23(36-4)17-27-26(30-25)29-21-10-9-19(16-22(21)34-3)32-13-11-31(2)12-14-32/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,33)(H,27,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA


Bioorg Med Chem 24: 2673-80 (2016)


Article DOI: 10.1016/j.bmc.2016.04.032
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304235
PNG
(US10143695, Compound 12)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)n3ccc4cc(N)ccc34)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:47|
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n/an/a 0.400n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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n/an/a 0.420n/an/an/an/an/an/a



Technische Universit£t Dortmund

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 m...


Bioorg Med Chem 23: 2767-80 (2015)


Article DOI: 10.1016/j.bmc.2015.04.038
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304234
PNG
(US10143695, Compound 8)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.430n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182684
PNG
(CHEMBL437890 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23BrFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182688
PNG
(CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br
Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50030383
PNG
(CHEMBL3344216)
Show SMILES CN(C)[C@H](CS(C)(=O)=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 |r|
Show InChI InChI=1/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method


Eur J Med Chem 87: 631-42 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.006
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304241
PNG
(US10143695, Compound 8A)
Show SMILES COC(=O)c1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42|
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n/an/a 0.550n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304259
PNG
(US10143695, Compound 85)
Show SMILES COC(=O)c1cnc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42|
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n/an/a 0.580n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304242
PNG
(US10143695, Compound 19)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58|
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n/an/a 0.590n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304240
PNG
(US10143695, Compound 7A)
Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40|
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n/an/a 0.600n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr by spectrophotometric analysis


Bioorg Med Chem 24: 3483-93 (2016)

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


(Homo sapiens (Human))
BDBM304245
PNG
(US10143695, Compound 28)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.600n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304254
PNG
(US10143695, Compound 78)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57|
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n/an/a 0.630n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
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 0.637n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay


Eur J Med Chem 118: 276-89 (2016)

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


(Homo sapiens (Human))
BDBM304258
PNG
(US10143695, Compound 84)
Show SMILES Cn1cc(NC(=O)c2nc(NC(=O)CCCOc3cc4N=C[C@@H]5CC(=C)CN5C(=O)c4cc3O)cn2C)cc1C(=O)Nc1cnc2[nH]ccc2c1 |r,c:20|
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n/an/a 0.660n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304255
PNG
(US10143695, Compound 79)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.660n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304244
PNG
(US10143695, Compound 11A)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5c(N)cccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.670n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304247
PNG
(US10143695, Compound 48)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1nc(cs1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:56|
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n/an/a 0.700n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50166942
PNG
(CHEMBL3798501)
Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA


Bioorg Med Chem 24: 2673-80 (2016)


Article DOI: 10.1016/j.bmc.2016.04.032
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182688
PNG
(CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br
Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50183391
PNG
(CHEMBL3818563)
Show SMILES CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1 |r|
Show InChI InChI=1/C22H23N5O4/c1-3-30-19-10-16-15(9-17(19)26-21(28)18-11-31-22(29)27-18)20(24-12-23-16)25-13(2)14-7-5-4-6-8-14/h4-10,12-13,18H,3,11H2,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t13-,18-/s2
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n/an/a 0.710n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)

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


(Homo sapiens (Human))
BDBM304246
PNG
(US10143695, Compound 13A)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
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n/an/a 0.730n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182682
PNG
(CHEMBL203661 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C22H20ClFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304257
PNG
(US10143695, Compound 83)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(CN)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58|
PDB
MMDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
n/an/a 0.810n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50183395
PNG
(CHEMBL3818289)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)[C@@H]4COC(=O)N4)cc23)cc1Cl |r|
Show InChI InChI=1/C25H26ClFN6O5/c26-17-10-15(2-3-18(17)27)30-23-16-11-20(31-24(34)21-13-38-25(35)32-21)22(12-19(16)28-14-29-23)37-7-1-4-33-5-8-36-9-6-33/h2-3,10-12,14,21H,1,4-9,13H2,(H,31,34)(H,32,35)(H,28,29,30)/t21-/s2
PDB

KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 0.830n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)

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


(Homo sapiens (Human))
BDBM304241
PNG
(US10143695, Compound 8A)
Show SMILES COC(=O)c1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42|
PDB
MMDB

UniProtKB/SwissProt

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UniChem
Article
n/an/a 0.830n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304234
PNG
(US10143695, Compound 8)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57|
PDB
MMDB

UniProtKB/SwissProt

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DrugBank
antibodypedia
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UniChem
Article
n/an/a 0.840n/an/an/an/an/an/a



Mersana Therapeutics, Inc.

US Patent




US Patent US10143695 (2018)


Article DOI: 10.1021/jm061048b
More data for this
Ligand-Target Pair
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