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BDBM50244526 9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphoryl)phenyl)-9H-purin-6-amine::AP24245::CHEMBL454868

SMILES: CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1

InChI Key: InChIKey=RONIOIPFUMELRH-ACCUITESSA-N

Data: 6 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50244526   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a 17n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



Assay Description
In vitro kinase assay using Abl, Abl T315I or Src kinase.


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a>5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



Assay Description
In vitro kinase assay using Abl, Abl T315I or Src kinase.


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a 198n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of SRC


ACS Med Chem Lett 3: 94-99 (2012)


Article DOI: 10.1021/ml200222u
BindingDB Entry DOI: 10.7270/Q2319WZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a 198n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a 17n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Fibronectin


(Homo sapiens (Human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a 198n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



Assay Description
In vitro kinase assay using Abl, Abl T315I or Src kinase.


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair