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PubMed code 23402383

Compile data set for download or QSAR
Found 6 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
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM246608
PNG
(4-{4-[6-(4-(4-Bromophenyl)-3-cyano-2-imino)-1,2-di...)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)-c3cc(-c4ccc(Br)cc4)c(C#N)c(=N)[nH]3)c2cc1OC
Show InChI InChI=1S/C28H21BrN6O2/c1-36-25-12-21-24(13-26(25)37-2)32-15-33-28(21)34-19-9-5-17(6-10-19)23-11-20(22(14-30)27(31)35-23)16-3-7-18(29)8-4-16/h3-13,15H,1-2H3,(H2,31,35)(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.04E+3n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM246608
PNG
(4-{4-[6-(4-(4-Bromophenyl)-3-cyano-2-imino)-1,2-di...)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)-c3cc(-c4ccc(Br)cc4)c(C#N)c(=N)[nH]3)c2cc1OC
Show InChI InChI=1S/C28H21BrN6O2/c1-36-25-12-21-24(13-26(25)37-2)32-15-33-28(21)34-19-9-5-17(6-10-19)23-11-20(22(14-30)27(31)35-23)16-3-7-18(29)8-4-16/h3-13,15H,1-2H3,(H2,31,35)(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.94E+3n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM246607
PNG
(HER2/EGFR dual kinase inhibitor, 5d)
Show SMILES Fc1ccc(cc1)-c1cc([nH]c(=N)c1C#N)-c1ccc(Nc2ncnc3ccccc23)cc1
Show InChI InChI=1S/C26H17FN6/c27-18-9-5-16(6-10-18)21-13-24(33-25(29)22(21)14-28)17-7-11-19(12-8-17)32-26-20-3-1-2-4-23(20)30-15-31-26/h1-13,15H,(H2,29,33)(H,30,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.09E+3n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM246609
PNG
((E)-3-(4-Chlorophenyl)-1-{4-[(6,7-dimethoxyquinazo...)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)C(=O)\C=C\c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C25H20ClN3O3/c1-31-23-13-20-21(14-24(23)32-2)27-15-28-25(20)29-19-10-6-17(7-11-19)22(30)12-5-16-3-8-18(26)9-4-16/h3-15H,1-2H3,(H,27,28,29)/b12-5+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.58E+3n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM246607
PNG
(HER2/EGFR dual kinase inhibitor, 5d)
Show SMILES Fc1ccc(cc1)-c1cc([nH]c(=N)c1C#N)-c1ccc(Nc2ncnc3ccccc23)cc1
Show InChI InChI=1S/C26H17FN6/c27-18-9-5-16(6-10-18)21-13-24(33-25(29)22(21)14-28)17-7-11-19(12-8-17)32-26-20-3-1-2-4-23(20)30-15-31-26/h1-13,15H,(H2,29,33)(H,30,31,32)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.98E+3n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM246609
PNG
((E)-3-(4-Chlorophenyl)-1-{4-[(6,7-dimethoxyquinazo...)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)C(=O)\C=C\c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C25H20ClN3O3/c1-31-23-13-20-21(14-24(23)32-2)27-15-28-25(20)29-19-10-6-17(7-11-19)22(30)12-5-16-3-8-18(26)9-4-16/h3-15H,1-2H3,(H,27,28,29)/b12-5+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.88E+4n/an/an/an/an/an/a



MSA University



Assay Description
Protein kinase assays were performed at ambient temperature for 20-40 min (depending on the target) in a final volume of 25 μl according to the fo...


J Enzyme Inhib Med Chem 29: 215-22 (2014)


Article DOI: 10.3109/14756366.2013.765417
BindingDB Entry DOI: 10.7270/Q20C4TPT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%