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BDBM50304211 CHEMBL596087::N-[4-(Benzo[d]thiazol-2''-yl)-2-fluorophenyl]-6'-methoxy-7'-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4'-amine

SMILES: COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1

InChI Key: InChIKey=MZWALFBOTNMRTP-UHFFFAOYSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50304211   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 1.50E+3n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 260n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 230n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 32n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGF-R by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 68n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of TIE2 by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 32n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of ERBB2 by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 7.90E+3n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50304211
PNG
(CHEMBL596087 | N-[4-(Benzo[d]thiazol-2''-yl)-2-flu...)
Show SMILES COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C31H34N6O2S/c1-21-17-22(9-10-23(21)31-35-25-7-4-5-8-29(25)40-31)34-30-24-18-27(38-3)28(19-26(24)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
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n/an/a 350n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 by microplate scintillation counting


Bioorg Med Chem 17: 6728-37 (2009)


Article DOI: 10.1016/j.bmc.2009.07.047
BindingDB Entry DOI: 10.7270/Q2FJ2GWC
More data for this
Ligand-Target Pair