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BDBM26813 CHEMBL460824::N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-cyanobenzamide::acylated 2-aminobenzimidazole, 7

SMILES: CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1

InChI Key: InChIKey=UPBLLWLBMPEKKB-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 26813   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 17n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a>6.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of IRK


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 20n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 340n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of Tec kinase


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 560n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of TXK


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 12n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) by DELPHIA assay


Bioorg Med Chem Lett 18: 5541-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.016
BindingDB Entry DOI: 10.7270/Q2ZC82PX
More data for this
Ligand-Target Pair