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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Receptor tyrosine-protein kinase erbB-2' and Ligand = 'BDBM31340'   
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))
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/a 10n/an/an/an/an/an/a



Arromax Pharmatech Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged HER2 (unknown origin) (catalytic domain 675 to 1225) residues expressed in baculovirus-infected Sf9 cells assess...


Eur J Med Chem 170: 55-72 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.004
BindingDB Entry DOI: 10.7270/Q2474F5D
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ERBB2 (unknown orgin)


Citation and Details

Article DOI: 10.1039/d0md00012d
BindingDB Entry DOI: 10.7270/Q27H1P69
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HER2 (675 to 1255) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly-Glu-Tyr as substrate incu...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01647
BindingDB Entry DOI: 10.7270/Q2MW2MT4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/a 10n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused HER2 (675 to 1255 residues) assessed as phosphotyrosine formation using poly(Glu:Tyr, 4:1) as substrate and...


Bioorg Med Chem 25: 27-37 (2017)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/a 12n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)


J Med Chem 51: 3367-77 (2008)


Article DOI: 10.1021/jm7013875
BindingDB Entry DOI: 10.7270/Q2086532
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ERBB2 (unknown orgin) by cell-based assay


Citation and Details

Article DOI: 10.1039/d0md00012d
BindingDB Entry DOI: 10.7270/Q27H1P69
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 43n/an/an/an/an/a



Shaoxing University

Curated by ChEMBL


Assay Description
Binding affinity to wild-type partial length human ERRB2 (K646 to V1225 residues) expressed in mammalian expression system by Kinomescan assay


Eur J Med Chem 164: 77-91 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.076
BindingDB Entry DOI: 10.7270/Q25142PT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 43n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 43n/an/an/an/an/a



Shaoxing University

Curated by ChEMBL


Assay Description
Binding affinity to wild-type partial length human ERRB2 (K646 to V1225 residues) expressed in mammalian expression system by Kinomescan assay


Eur J Med Chem 164: 77-91 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.076
BindingDB Entry DOI: 10.7270/Q25142PT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 43n/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