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PubMed code 25461317

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
Epidermal growth factor receptor


(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 0.0300n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50062329
PNG
(CHEMBL3397276)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
Show InChI InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50062292
PNG
(CHEMBL3397275)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC4=NC[C@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
Show InChI InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448067
PNG
(CHEMBL3115730)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H28N2O4/c1-16-27-25-18(13-17-9-11-21(29-2)23(14-17)31-4)7-6-8-20(25)26(28-16)19-10-12-22(30-3)24(15-19)32-5/h9-15H,6-8H2,1-5H3/b18-13+
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448066
PNG
(CHEMBL3115731)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C28H32N2O6/c1-16-29-25-18(11-17-12-21(31-2)27(35-6)22(13-17)32-3)9-8-10-20(25)26(30-16)19-14-23(33-4)28(36-7)24(15-19)34-5/h11-15H,8-10H2,1-7H3/b18-11+
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n/an/a 500n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448062
PNG
(CHEMBL1807580)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C25H27N3O4/c1-29-19-10-8-15(13-21(19)31-3)12-16-6-5-7-18-23(16)27-25(26)28-24(18)17-9-11-20(30-2)22(14-17)32-4/h8-14H,5-7H2,1-4H3,(H2,26,27,28)/b16-12+
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PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448061
PNG
(CHEMBL1807581)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C27H31N3O6/c1-31-19-11-15(12-20(32-2)25(19)35-5)10-16-8-7-9-18-23(16)29-27(28)30-24(18)17-13-21(33-3)26(36-6)22(14-17)34-4/h10-14H,7-9H2,1-6H3,(H2,28,29,30)/b16-10+
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PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%