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PubMed code 23245802

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424979
PNG
(CHEMBL2311747)
Show SMILES Brc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C25H17Br2N3O2S/c26-18-6-1-15(2-7-18)20-12-22(17-5-10-23-24(11-17)32-14-31-23)30(29-20)25-28-21(13-33-25)16-3-8-19(27)9-4-16/h1-11,13,22H,12,14H2
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n/an/a 180n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424976
PNG
(CHEMBL2316785)
Show SMILES Brc1ccc(cc1)C1=NN(C(C1)c1ccc2OCCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C26H19Br2N3O2S/c27-19-6-1-16(2-7-19)21-14-23(18-5-10-24-25(13-18)33-12-11-32-24)31(30-21)26-29-22(15-34-26)17-3-8-20(28)9-4-17/h1-10,13,15,23H,11-12,14H2
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n/an/a 460n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424980
PNG
(CHEMBL2316794)
Show SMILES COc1ccc(cc1)-c1csc(n1)N1N=C(CC1c1ccc2OCOc2c1)c1ccc(Br)cc1 |c:16|
Show InChI InChI=1S/C26H20BrN3O3S/c1-31-20-9-4-17(5-10-20)22-14-34-26(28-22)30-23(18-6-11-24-25(12-18)33-15-32-24)13-21(29-30)16-2-7-19(27)8-3-16/h2-12,14,23H,13,15H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424977
PNG
(CHEMBL2316784)
Show SMILES COc1ccc(cc1)-c1csc(n1)N1N=C(CC1c1ccc2OCCOc2c1)c1ccc(Br)cc1 |c:16|
Show InChI InChI=1S/C27H22BrN3O3S/c1-32-21-9-4-18(5-10-21)23-16-35-27(29-23)31-24(15-22(30-31)17-2-7-20(28)8-3-17)19-6-11-25-26(14-19)34-13-12-33-25/h2-11,14,16,24H,12-13,15H2,1H3
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PubMed
n/an/a 1.32E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424978
PNG
(CHEMBL2316777)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C26H20BrN3O2S/c1-16-2-4-17(5-3-16)21-13-23(19-8-11-24-25(12-19)32-15-31-24)30(29-21)26-28-22(14-33-26)18-6-9-20(27)10-7-18/h2-12,14,23H,13,15H2,1H3
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Article
PubMed
n/an/a 2.23E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50424981
PNG
(CHEMBL2316793)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C25H17BrClN3O2S/c26-18-6-1-16(2-7-18)21-13-33-25(28-21)30-22(17-5-10-23-24(11-17)32-14-31-23)12-20(29-30)15-3-8-19(27)9-4-15/h1-11,13,22H,12,14H2
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Article
PubMed
n/an/a 2.38E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry


Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%