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BDBM50277585 CHEMBL484950::N-(4-(4-(3-methyl-1H-pyrazol-5-ylamino)quinazolin-2-ylthio)phenyl)acetamide::N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide

SMILES: CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1

InChI Key: InChIKey=KHDLZWDZNAKTKK-UHFFFAOYSA-N

Data: 9 KI

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 9 hits for monomerid = 50277585   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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27n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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1.03E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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1.26E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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27n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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1.03E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Gsk3beta


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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1.26E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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11n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-C


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair