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BDBM50022931 CHEMBL3298369

SMILES: CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1

InChI Key: InChIKey=CZAHTSYZRWGJOH-UHFFFAOYSA-N

Data: 7 KI  2 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 9 hits for monomerid = 50022931   
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))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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54n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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440n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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1.40E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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n/an/a 410n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
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n/an/a 410n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair