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Compile Data Set for Download or QSAR

Found 174 hits of kd data for polymerid = 188   
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))		BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/an/a 0.75n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128549
BindingDB Entry DOI: 10.7270/Q2C251FV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/an/a 1.20n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to DNA-tagged recombinant ERBB2 (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis

J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)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/an/a 5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/an/a 6n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 7n/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
Receptor tyrosine-protein kinase erbB-2


(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 7n/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))		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 7n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50175583
PNG
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)
Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r|
Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
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n/an/an/a 7.40n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to DNA-tagged recombinant ERBB2 (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis

J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/an/a 8.40n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ERBB2; NA=Not Active at 10 uM

Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50428476
PNG
(CHEMBL2335172)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1S/C46H69N13O15/c1-19(2)35(44(72)51-21(5)39(67)54-29(38(49)66)15-25-18-50-27-12-10-9-11-26(25)27)57-40(68)22(6)52-46(74)37(23(7)60)59-42(70)30(16-33(48)63)56-45(73)36(20(3)4)58-43(71)31(17-34(64)65)55-41(69)28(53-24(8)61)13-14-32(47)62/h9-12,18-23,28-31,35-37,50,60H,13-17H2,1-8H3,(H2,47,62)(H2,48,63)(H2,49,66)(H,51,72)(H,52,74)(H,53,61)(H,54,67)(H,55,69)(H,56,73)(H,57,68)(H,58,71)(H,59,70)(H,64,65)/t21-,22-,23+,28-,29-,30-,31-,35-,36-,37-/m0/s1
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n/an/an/a 10n/an/an/an/an/a



Institute of Biostructures and Bioimages

Curated by ChEMBL


Assay Description
Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis

Eur J Med Chem 61: 116-21 (2013)


Article DOI: 10.1016/j.ejmech.2012.09.024
BindingDB Entry DOI: 10.7270/Q2R78GK9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 11n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ERBB2; NA=Not Active at 10 uM

Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
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
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



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))		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/an/a 56n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM250082
PNG
(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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n/an/an/a 76n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128549
BindingDB Entry DOI: 10.7270/Q2C251FV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 77n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ERBB2; NA=Not Active at 10 uM

Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/an/a 87n/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
Receptor tyrosine-protein kinase erbB-2


(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/an/a 87n/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))		BDBM50102531
PNG
(CHEMBL427961 | YVDGFYACYMDV-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C65H83N13O19S3/c1-33(2)54(55(67)87)78-63(95)48(29-53(85)86)75-59(91)43(22-23-98-4)71-62(94)46(27-38-14-20-41(81)21-15-38)73-64(96)49-31-99-100-32-50(77-57(89)42(66)24-36-10-16-39(79)17-11-36)65(97)74-47(28-52(83)84)58(90)68-30-51(82)70-44(25-35-8-6-5-7-9-35)61(93)72-45(26-37-12-18-40(80)19-13-37)60(92)69-34(3)56(88)76-49/h5-21,33-34,42-50,54,79-81H,22-32,66H2,1-4H3,(H2,67,87)(H,68,90)(H,69,92)(H,70,82)(H,71,94)(H,72,93)(H,73,96)(H,74,97)(H,75,91)(H,76,88)(H,77,89)(H,78,95)(H,83,84)(H,85,86)/t34-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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n/an/an/a 150n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50588667
PNG
(CHEMBL5179494)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00968
BindingDB Entry DOI: 10.7270/Q26D5XZ7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50210878
PNG
(CHEMBL3985782)
Show SMILES [H][C@@]1(C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO)O[C@H]1C[C@H](NC(=O)CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c2cccc3ccccc23)[C@H](O)[C@H](C)O1 |r|
Show InChI InChI=1S/C60H67N7O17/c1-30-52(73)39(26-47(83-30)84-42-28-60(81,43(69)29-68)27-36-49(42)56(77)51-50(54(36)75)53(74)35-18-9-20-41(82-2)48(35)55(51)76)65-45(71)22-10-21-44(70)64-37(19-11-23-63-59(61)62)57(78)67-38(34-17-8-15-32-14-6-7-16-33(32)34)25-46(72)66-40(58(79)80)24-31-12-4-3-5-13-31/h3-9,12-18,20,30,37-40,42,47,52,68,73,75,77,81H,10-11,19,21-29H2,1-2H3,(H,64,70)(H,65,71)(H,66,72)(H,67,78)(H,79,80)(H4,61,62,63)/t30-,37-,38-,39-,40-,42-,47-,52+,60-/m0/s1
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n/an/an/a 172n/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity to HER2 domain-4 (unknown origin) by SPR assay

Eur J Med Chem 125: 914-924 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.015
BindingDB Entry DOI: 10.7270/Q2PR7Z4F
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50428477
PNG
(CHEMBL2335173)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C63H89N17O19S/c1-31(81)50(60(96)75-41(53(89)68-28-49(66)88)24-35-10-6-5-7-11-35)77-59(95)45-12-8-22-79(45)62(98)46-13-9-23-80(46)63(99)52(33(3)83)78-61(97)51(32(2)82)76-57(93)42(25-36-14-16-38(85)17-15-36)73-56(92)43(26-37-27-67-30-69-37)74-55(91)40(19-21-48(65)87)71-54(90)39(18-20-47(64)86)72-58(94)44(29-100)70-34(4)84/h5-7,10-11,14-17,27,30-33,39-46,50-52,81-83,85,100H,8-9,12-13,18-26,28-29H2,1-4H3,(H2,64,86)(H2,65,87)(H2,66,88)(H,67,69)(H,68,89)(H,70,84)(H,71,90)(H,72,94)(H,73,92)(H,74,91)(H,75,96)(H,76,93)(H,77,95)(H,78,97)/t31-,32-,33-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+/m1/s1
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n/an/an/a 174n/an/an/an/an/a



Institute of Biostructures and Bioimages

Curated by ChEMBL


Assay Description
Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis

Eur J Med Chem 61: 116-21 (2013)


Article DOI: 10.1016/j.ejmech.2012.09.024
BindingDB Entry DOI: 10.7270/Q2R78GK9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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/an/a 190n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 220n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test

ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50102524
PNG
(CHEMBL439169 | FCDGFYACYMDV-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C65H83N13O18S3/c1-34(2)54(55(67)86)78-63(94)48(30-53(84)85)75-59(90)43(23-24-97-4)71-62(93)46(28-39-17-21-41(80)22-18-39)73-64(95)49-32-98-99-33-50(77-57(88)42(66)25-36-11-7-5-8-12-36)65(96)74-47(29-52(82)83)58(89)68-31-51(81)70-44(26-37-13-9-6-10-14-37)61(92)72-45(27-38-15-19-40(79)20-16-38)60(91)69-35(3)56(87)76-49/h5-22,34-35,42-50,54,79-80H,23-33,66H2,1-4H3,(H2,67,86)(H,68,89)(H,69,91)(H,70,81)(H,71,93)(H,72,92)(H,73,95)(H,74,96)(H,75,90)(H,76,87)(H,77,88)(H,78,94)(H,82,83)(H,84,85)/t35-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50588674
PNG
(CHEMBL5207830)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00968
BindingDB Entry DOI: 10.7270/Q26D5XZ7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50569047
PNG
(CHEMBL4849365)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(=O)[C@]([H])([C@@H](C)CC)N3CCC[C@@]3([H])C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N1)c1cccc3ccccc13)c1cccc3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(=O)[C@H](CC(O)=O)NC2=O |r|
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TBA

Assay Description
Binding affinity to HER2 domain IV (unknown origin) by SPR analysis

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113312
BindingDB Entry DOI: 10.7270/Q20Z772Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50175583
PNG
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)
Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r|
Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128549
BindingDB Entry DOI: 10.7270/Q2C251FV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50102529
PNG
(CHEMBL437828 | dFCDGFYACdYMDV-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C65H83N13O18S3/c1-34(2)54(55(67)86)78-63(94)48(30-53(84)85)75-59(90)43(23-24-97-4)71-62(93)46(28-39-17-21-41(80)22-18-39)73-64(95)49-32-98-99-33-50(77-57(88)42(66)25-36-11-7-5-8-12-36)65(96)74-47(29-52(82)83)58(89)68-31-51(81)70-44(26-37-13-9-6-10-14-37)61(92)72-45(27-38-15-19-40(79)20-16-38)60(91)69-35(3)56(87)76-49/h5-22,34-35,42-50,54,79-80H,23-33,66H2,1-4H3,(H2,67,86)(H,68,89)(H,69,91)(H,70,81)(H,71,93)(H,72,92)(H,73,95)(H,74,96)(H,75,90)(H,76,87)(H,77,88)(H,78,94)(H,82,83)(H,84,85)/t35-,42+,43-,44-,45-,46+,47-,48-,49-,50-,54-/m0/s1
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n/an/an/a 350n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50588666
PNG
(CHEMBL5170601)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00968
BindingDB Entry DOI: 10.7270/Q26D5XZ7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50588675
PNG
(CHEMBL5171913)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C1C(Nc3cc4ccccc4nc13)C2=O)C(=O)NC(=O)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r,c:160,163|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00968
BindingDB Entry DOI: 10.7270/Q26D5XZ7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM25084
PNG
(3-[2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl]ph...)
Show SMILES Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
Show InChI InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
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n/an/an/a 440n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50428475
PNG
(CHEMBL2335174)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C69H102N20O19/c1-7-34(2)54(86-61(102)46(12-9-27-77-69(74)75)81-58(99)35(3)79-38(6)92)64(105)85-50(31-41-18-24-44(95)25-19-41)67(108)89-28-10-13-51(89)63(104)88-56(37(5)91)66(107)84-49(32-52(70)96)59(100)78-33-53(97)80-48(30-40-16-22-43(94)23-17-40)62(103)87-55(36(4)90)65(106)82-45(11-8-26-76-68(72)73)60(101)83-47(57(71)98)29-39-14-20-42(93)21-15-39/h14-25,34-37,45-51,54-56,90-91,93-95H,7-13,26-33H2,1-6H3,(H2,70,96)(H2,71,98)(H,78,100)(H,79,92)(H,80,97)(H,81,99)(H,82,106)(H,83,101)(H,84,107)(H,85,105)(H,86,102)(H,87,103)(H,88,104)(H4,72,73,76)(H4,74,75,77)/t34-,35-,36+,37+,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1
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n/an/an/a 446n/an/an/an/an/a



Institute of Biostructures and Bioimages

Curated by ChEMBL


Assay Description
Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis

Eur J Med Chem 61: 116-21 (2013)


Article DOI: 10.1016/j.ejmech.2012.09.024
BindingDB Entry DOI: 10.7270/Q2R78GK9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50569047
PNG
(CHEMBL4849365)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(=O)[C@]([H])([C@@H](C)CC)N3CCC[C@@]3([H])C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N1)c1cccc3ccccc13)c1cccc3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(=O)[C@H](CC(O)=O)NC2=O |r|
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n/an/an/a 487n/an/an/an/an/a


TBA

Assay Description
Binding affinity to HER2 ECD (unknown origin) by SPR analysis

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113312
BindingDB Entry DOI: 10.7270/Q20Z772Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 500n/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
Receptor tyrosine-protein kinase erbB-2


(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 500n/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))		BDBM482158
PNG
(BDBM50242742 | TAE684)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/a 540n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50355504
PNG
(CHEMBL1908393)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
Show InChI InChI=1S/C34H36F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3,5-9,12,19-22H,2,4,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/an/a 580n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/an/a 610n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to DNA-tagged recombinant ERBB2 (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis

J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50102526
PNG
(CHEMBL405793 | GFCDGFYACYMDV-OH)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C67H85N13O20S3/c1-35(2)56(67(99)100)80-64(96)49(30-55(87)88)77-59(91)43(23-24-101-4)73-63(95)47(28-40-17-21-42(82)22-18-40)75-65(97)50-33-102-103-34-51(79-62(94)44(71-52(83)31-68)25-37-11-7-5-8-12-37)66(98)76-48(29-54(85)86)58(90)69-32-53(84)72-45(26-38-13-9-6-10-14-38)61(93)74-46(27-39-15-19-41(81)20-16-39)60(92)70-36(3)57(89)78-50/h5-22,35-36,43-51,56,81-82H,23-34,68H2,1-4H3,(H,69,90)(H,70,92)(H,71,83)(H,72,84)(H,73,95)(H,74,93)(H,75,97)(H,76,98)(H,77,91)(H,78,89)(H,79,94)(H,80,96)(H,85,86)(H,87,88)(H,99,100)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
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n/an/an/a 730n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50102528
PNG
(CHEMBL437641 | FCGDGFYACYMDV-OH)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C67H85N13O20S3/c1-35(2)56(67(99)100)80-65(97)49(30-55(87)88)77-61(93)44(23-24-101-4)74-64(96)47(28-40-17-21-42(82)22-18-40)76-66(98)51-34-103-102-33-50(79-58(90)43(68)25-37-11-7-5-8-12-37)60(92)70-32-53(84)73-48(29-54(85)86)59(91)69-31-52(83)72-45(26-38-13-9-6-10-14-38)63(95)75-46(27-39-15-19-41(81)20-16-39)62(94)71-36(3)57(89)78-51/h5-22,35-36,43-51,56,81-82H,23-34,68H2,1-4H3,(H,69,91)(H,70,92)(H,71,94)(H,72,83)(H,73,84)(H,74,96)(H,75,95)(H,76,98)(H,77,93)(H,78,89)(H,79,90)(H,80,97)(H,85,86)(H,87,88)(H,99,100)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
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n/an/an/a 760n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50102530
PNG
(CHEMBL414960 | FCDGFYACYMDVK-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C71H95N15O19S3/c1-38(2)59(71(105)78-47(60(74)94)17-11-12-27-72)86-68(102)53(34-58(92)93)83-64(98)48(26-28-106-4)79-67(101)51(32-43-20-24-45(88)25-21-43)81-69(103)54-36-107-108-37-55(85-62(96)46(73)29-40-13-7-5-8-14-40)70(104)82-52(33-57(90)91)63(97)75-35-56(89)77-49(30-41-15-9-6-10-16-41)66(100)80-50(31-42-18-22-44(87)23-19-42)65(99)76-39(3)61(95)84-54/h5-10,13-16,18-25,38-39,46-55,59,87-88H,11-12,17,26-37,72-73H2,1-4H3,(H2,74,94)(H,75,97)(H,76,99)(H,77,89)(H,78,105)(H,79,101)(H,80,100)(H,81,103)(H,82,104)(H,83,98)(H,84,95)(H,85,96)(H,86,102)(H,90,91)(H,92,93)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1
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n/an/an/a 830n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50210879
PNG
(CHEMBL3218531)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C28H34N6O4/c29-22(14-7-15-32-28(30)31)26(36)34-23(21-13-6-11-19-10-4-5-12-20(19)21)17-25(35)33-24(27(37)38)16-18-8-2-1-3-9-18/h1-6,8-13,22-24H,7,14-17,29H2,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t22-,23-,24-/m0/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity to HER2 extracellular domain (unknown origin) by SPR assay

Eur J Med Chem 125: 914-924 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.015
BindingDB Entry DOI: 10.7270/Q2PR7Z4F
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 1.10E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ERBB2; NA=Not Active at 10 uM

Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50465771
PNG
(CHEMBL4276932)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C46H68N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31-42(53)50-39(30-23-32-49-46(47)48)44(55)52-40(38-29-22-27-36-26-20-21-28-37(36)38)34-43(54)51-41(45(56)57)33-35-24-17-16-18-25-35/h16-18,20-22,24-29,39-41H,2-15,19,23,30-34H2,1H3,(H,50,53)(H,51,54)(H,52,55)(H,56,57)(H4,47,48,49)/t39-,40-,41-/m0/s1
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n/an/an/a 1.16E+3n/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity to HER2 extracellular domain (unknown origin) by SPR analysis

Bioorg Med Chem Lett 28: 3506-3513 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.005
BindingDB Entry DOI: 10.7270/Q2DN47QQ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50355495
PNG
(CHEMBL1908391)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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+3n/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))		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+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERBB2 kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
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