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BDBM50086667 CHEMBL3426302

SMILES: CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1

InChI Key: InChIKey=VQAXOIUGIWGEFE-WBPHRXDCSA-N

Data: 4 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 6 hits for monomerid = 50086667   
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))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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0.200n/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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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2.60n/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 Lck


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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Article
PubMed
240n/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 Lck


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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PubMed
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))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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n/an/a 36n/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))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC sid
UniChem

Similars

Article
PubMed
n/an/a 295n/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