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PubMed code 22372864

Compile data set for download or QSAR
Found 25 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))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a 3.30n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a 4n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of HER4 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a 22.4n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of HER2 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
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/a 36.3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of HER2 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(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/a 52.2n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-4


(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/a>1.00E+3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of HER4 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Syk


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of IGF-1R


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of PIM1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Flt3


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of MEK1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Abl


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of MET


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of FAK


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of cKIT


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 11


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of LKB1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of AMPKalpha1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50384888
PNG
(CHEMBL2035810)
Show SMILES Nc1ncnc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1-c1nc(CNC(=O)C=C)co1
Show InChI InChI=1S/C23H20ClN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Flt1


J Med Chem 55: 2846-57 (2012)


Article DOI: 10.1021/jm201758g
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%