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Compile Data Set for Download or QSAR

Found 2568 hits Enz. Inhib. hit(s) with Target = 'Receptor tyrosine-protein kinase erbB-2'   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of erbB2


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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>1.40E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant ERBB2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50224883
PNG
(7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
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>1.44E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ERBB2


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50390489
PNG
(CHEMBL2071602)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
Show InChI InChI=1S/C25H24N4/c1-29(2)22-13-10-19(11-14-22)8-9-20-12-15-24-23(16-20)25(28-18-27-24)26-17-21-6-4-3-5-7-21/h3-16,18H,17H2,1-2H3,(H,26,27,28)/b9-8+
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3.10E+3n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of ERBB2 autophosphorylation Thr 1139 residue in human BT474 cells at 2 to 14 uM after 12 hrs by fluorescence assay


Bioorg Med Chem Lett 22: 5532-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.034
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50326046
PNG
((2S,5S,8S,11R,14R,17S)-17,21-diamino-8-(4-hydroxyb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(O)=O |r|
Show InChI InChI=1S/C30H49N7O9S2/c1-16(2)11-21(30(45)46)34-27(42)22(13-38)35-26(41)20(12-17-6-8-18(39)9-7-17)33-28(43)24(15-48)37-29(44)23(14-47)36-25(40)19(32)5-3-4-10-31/h6-9,16,19-24,38-39,47-48H,3-5,10-15,31-32H2,1-2H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)(H,37,44)(H,45,46)/t19-,20-,21-,22-,23-,24-/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Laboratory of Molecular Biology, Medical Research Council

Curated by ChEMBL


Assay Description
Binding affinity to ErbB-2


Nat Chem Biol 5: 502-7 (2009)


Article DOI: 10.1038/nchembio.184
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50395892
PNG
(CHEMBL2163772)
Show SMILES Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1
Show InChI InChI=1S/C17H11NO3/c19-11-6-7-14-12(8-11)16-15(10-4-2-1-3-5-10)13(20)9-18-17(16)21-14/h1-9,19-20H
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>1.00E+6n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of ERBB2


Bioorg Med Chem Lett 22: 6914-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.006
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 0.0600n/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
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
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))
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
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))
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
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
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
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))
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))
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))
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))
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))
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
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
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))
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))
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))
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))
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
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
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|
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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
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 0.830n/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|
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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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386696
PNG
(CHEMBL2048911)
Show SMILES Clc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc2sncc12 |r|
Show InChI InChI=1S/C26H24ClN7O2S/c27-18-13-16(6-7-22(18)36-21-4-1-5-23-17(21)14-32-37-23)33-25-24-19(30-15-31-25)8-11-34(24)12-10-29-26(35)20-3-2-9-28-20/h1,4-8,11,13-15,20,28H,2-3,9-10,12H2,(H,29,35)(H,30,31,33)/t20-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM304238
PNG
(US10143695, Compound 5A)
Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)N3Cc4ccc(N)cc4C3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:47|
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n/an/a 0.970n/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 0.970n/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))
BDBM50386693
PNG
(CHEMBL2048912)
Show SMILES CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12
Show InChI InChI=1S/C25H24ClN7O2S/c1-25(2,27)24(34)28-9-11-33-10-8-18-22(33)23(30-14-29-18)32-15-6-7-20(17(26)12-15)35-19-4-3-5-21-16(19)13-31-36-21/h3-8,10,12-14H,9,11,27H2,1-2H3,(H,28,34)(H,29,30,32)
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n/an/a 0.980n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50240782
PNG
(CHEMBL4075917)
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n/an/a 1n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL




J Med Chem 60: 6018-6035 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00076
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50240779
PNG
(CHEMBL4067871)
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n/an/a 1n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL




J Med Chem 60: 6018-6035 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00076
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50030379
PNG
(CHEMBL3344210)
Show SMILES CNC(CS(C)(=O)=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1/C29H26ClFN4O4S/c1-32-25(16-40(2,36)37)28-11-10-26(39-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)38-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35)
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DrugBank
antibodypedia
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PubMed
n/an/a 1n/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
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