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PubMed code 24900859

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/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))		BDBM50019898
PNG
(CHEMBL3287197)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)C(CS(C)(=O)=O)c1cccnc1
Show InChI InChI=1S/C21H24N6O3S/c1-21-7-14(21)6-16-17(8-21)25-26-19(16)20(28)24-15-10-23-27(11-15)18(12-31(2,29)30)13-4-3-5-22-9-13/h3-5,9-11,14,18H,6-8,12H2,1-2H3,(H,24,28)(H,25,26)
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PubMed
<0.100n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis

ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM50019897
PNG
(CHEMBL3287196)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)C(C1CN(CCF)C1)c1ccccc1
Show InChI InChI=1S/C25H31FN6O/c1-25(2)9-8-20-21(12-25)29-30-22(20)24(33)28-19-13-27-32(16-19)23(17-6-4-3-5-7-17)18-14-31(15-18)11-10-26/h3-7,13,16,18,23H,8-12,14-15H2,1-2H3,(H,28,33)(H,29,30)
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PubMed
 0.300n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis

ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM50019896
PNG
(CHEMBL3287195)
Show SMILES CC1(O)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C19H21N5O2/c1-19(26)8-7-15-16(9-19)22-23-17(15)18(25)21-14-10-20-24(12-14)11-13-5-3-2-4-6-13/h2-6,10,12,26H,7-9,11H2,1H3,(H,21,25)(H,22,23)
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PubMed
 860n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis

ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM50019899
PNG
(CHEMBL3287198)
Show SMILES CN1CCC2(CCc3c(C2)[nH]nc3C(=O)Nc2cnn(Cc3ccccc3)c2)C1=O
Show InChI InChI=1S/C22H24N6O2/c1-27-10-9-22(21(27)30)8-7-17-18(11-22)25-26-19(17)20(29)24-16-12-23-28(14-16)13-15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3,(H,24,29)(H,25,26)
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PubMed
 4.00E+3n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis

ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%