Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'liu' and Initial = 'lh'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274627 (CHEMBL483581 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...) Show SMILES CN(C(=O)c1ccc(F)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C26H21FN6O3/c1-32(25(36)18-6-8-19(27)9-7-18)20-10-11-22-21(14-20)30-26(33(22)13-12-23(29)34)31-24(35)17-4-2-16(15-28)3-5-17/h2-11,14H,12-13H2,1H3,(H2,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26811 (CHEMBL485202 | N-[2-benzamido-1-(2-carbamoylethyl)...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1 Show InChI InChI=1S/C25H23N5O3/c1-29(24(33)18-10-6-3-7-11-18)19-12-13-21-20(16-19)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H2,26,31)(H,27,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275692 (CHEMBL528989 | N-(1-(3-methoxypropyl)-5-((phenylam...) Show SMILES COCCCn1c(NC(=O)c2ccno2)nc2cc(CNc3ccccc3)ccc12 Show InChI InChI=1S/C22H23N5O3/c1-29-13-5-12-27-19-9-8-16(15-23-17-6-3-2-4-7-17)14-18(19)25-22(27)26-21(28)20-10-11-24-30-20/h2-4,6-11,14,23H,5,12-13,15H2,1H3,(H,25,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196941 (CHEMBL246365 | N2-(2-chlorobenzyl)-N4-((3-(aminome...) Show SMILES NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)C1 |w:6.6,2.1| Show InChI InChI=1S/C19H25ClN6O2/c20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h1-2,6-7,12-14H,3-5,8-11,21H2,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26813 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274471 (CHEMBL485556 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...) Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C26H28N6O3/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/h7-12,15,19H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274471 (CHEMBL485556 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...) Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C26H28N6O3/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/h7-12,15,19H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274668 (CHEMBL485030 | N-(1-(3-amino-3-oxopropyl)-2-(4-cya...) Show SMILES CN(C(=O)c1cccnc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C25H21N7O3/c1-31(24(35)18-3-2-11-28-15-18)19-8-9-21-20(13-19)29-25(32(21)12-10-22(27)33)30-23(34)17-6-4-16(14-26)5-7-17/h2-9,11,13,15H,10,12H2,1H3,(H2,27,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196932 (CHEMBL392642 | N2-(2-(methylthio)benzyl)-N4-((4-(a...) Show SMILES CSc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.65,-13.62,;25.64,-12.08,;24.31,-11.32,;22.98,-12.09,;21.64,-11.32,;21.64,-9.78,;22.97,-9.01,;24.3,-9.79,;25.64,-9.02,;26.97,-9.79,;28.31,-9.02,;28.31,-7.47,;29.64,-6.7,;30.97,-7.47,;30.98,-9.02,;32.31,-9.79,;32.32,-11.33,;33.65,-12.09,;33.64,-13.63,;34.97,-14.4,;36.31,-13.63,;37.64,-14.4,;37.64,-15.94,;36.31,-12.09,;34.97,-11.31,;29.64,-9.79,;32.31,-6.69,;33.64,-7.45,;32.3,-5.15,)| Show InChI InChI=1S/C20H28N6O2S/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196957 (CHEMBL246175 | N2-(2-bromobenzyl)-N4-((4-(aminomet...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3Br)ncc2[N+]([O-])=O)CC1 |(5.93,-24.27,;5.93,-22.73,;4.6,-21.95,;3.26,-22.72,;1.93,-21.95,;1.94,-20.42,;.61,-19.65,;.6,-18.11,;-.73,-17.34,;-2.07,-18.11,;-3.4,-17.34,;-4.74,-18.11,;-6.07,-17.34,;-7.41,-18.11,;-8.74,-17.33,;-10.07,-18.1,;-10.07,-19.64,;-8.73,-20.41,;-7.4,-19.64,;-6.07,-20.41,;-3.4,-15.8,;-2.07,-15.03,;-.74,-15.79,;.6,-15.01,;1.93,-15.78,;.59,-13.47,;3.26,-19.63,;4.6,-20.41,)| Show InChI InChI=1S/C19H25BrN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26812 (CHEMBL485203 | N-[(2E)-5-[benzene(methyl)amido]-1-...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Cl)cc3)nc2c1 Show InChI InChI=1S/C25H22ClN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h2-12,15H,13-14H2,1H3,(H2,27,32)(H,28,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275651 (CHEMBL487357 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES COCCCn1c(NC(=O)c2cccnc2)nc2cc(CN(C)C3CCCCC3)ccc12 Show InChI InChI=1S/C25H33N5O2/c1-29(21-9-4-3-5-10-21)18-19-11-12-23-22(16-19)27-25(30(23)14-7-15-32-2)28-24(31)20-8-6-13-26-17-20/h6,8,11-13,16-17,21H,3-5,7,9-10,14-15,18H2,1-2H3,(H,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196961 (CHEMBL246174 | N2-(2-(trifluoromethylthio)benzyl)-...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(21.67,-14.36,;21.67,-12.82,;20.34,-12.05,;19,-12.82,;17.68,-12.05,;17.68,-10.51,;16.35,-9.75,;16.35,-8.21,;15.01,-7.44,;13.67,-8.21,;12.34,-7.44,;11,-8.21,;9.67,-7.44,;8.34,-8.21,;7.01,-7.43,;5.67,-8.2,;5.67,-9.74,;7.01,-10.51,;8.34,-9.74,;9.68,-10.51,;9.68,-12.05,;9.67,-13.58,;11.22,-12.05,;8.14,-12.05,;12.34,-5.9,;13.67,-5.12,;15,-5.89,;16.34,-5.11,;17.68,-5.88,;16.33,-3.57,;19.01,-9.73,;20.34,-10.51,)| Show InChI InChI=1S/C20H25F3N6O2S/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196936 (CHEMBL246386 | N2-(2,5-dichlorobenzyl)-N4-((4-(ami...) Show SMILES NCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+]([O-])=O)CC1 |(6.39,-4.5,;6.4,-2.96,;5.07,-2.19,;3.73,-2.95,;2.4,-2.19,;2.41,-.65,;1.07,.12,;1.07,1.66,;-.27,2.42,;-1.6,1.65,;-2.94,2.42,;-4.27,1.65,;-5.6,2.42,;-6.94,1.66,;-8.27,2.43,;-9.6,1.66,;-10.94,2.43,;-9.61,.12,;-8.26,-.65,;-6.94,.12,;-5.6,-.64,;-2.93,3.97,;-1.61,4.74,;-.27,3.97,;1.06,4.75,;2.4,3.99,;1.06,6.29,;3.73,.13,;5.07,-.65,)| Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-5-6-16(21)14(7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274666 (CHEMBL485626 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...) Show SMILES COc1ccc(cc1)C(=O)N(C)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C27H24N6O4/c1-32(26(36)19-7-10-21(37-2)11-8-19)20-9-12-23-22(15-20)30-27(33(23)14-13-24(29)34)31-25(35)18-5-3-17(16-28)4-6-18/h3-12,15H,13-14H2,1-2H3,(H2,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274001 (CHEMBL462301 | N-[5-(Benzoyl-ethyl-amino)-1-(2-car...) Show SMILES CCN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C27H24N6O3/c1-2-32(26(36)20-6-4-3-5-7-20)21-12-13-23-22(16-21)30-27(33(23)15-14-24(29)34)31-25(35)19-10-8-18(17-28)9-11-19/h3-13,16H,2,14-15H2,1H3,(H2,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196978 (CHEMBL246183 | N2-(2,3-dichlorobenzyl)-N4-((4-(ami...) Show SMILES NCC1CCC(CNc2nc(NCc3cccc(Cl)c3Cl)ncc2[N+]([O-])=O)CC1 |(21.13,-47,;21.14,-45.46,;19.8,-44.69,;18.47,-45.45,;17.14,-44.68,;17.15,-43.15,;15.81,-42.38,;15.81,-40.84,;14.47,-40.07,;13.14,-40.85,;11.8,-40.08,;10.47,-40.84,;9.13,-40.07,;7.8,-40.84,;6.47,-40.07,;5.14,-40.83,;5.13,-42.38,;6.48,-43.15,;6.48,-44.69,;7.8,-42.38,;9.14,-43.14,;11.8,-38.53,;13.13,-37.76,;14.47,-38.52,;15.8,-37.75,;17.14,-38.51,;15.8,-36.21,;18.47,-42.37,;19.81,-43.14,)| Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26830 (CHEMBL457706 | N-[(2E)-5-[benzene(methyl)amido]-1-...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C#N)nc2c1 Show InChI InChI=1S/C24H20N6O3S/c1-29(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)27-24(30(19)12-11-21(26)31)28-22(32)20-10-8-17(14-25)34-20/h2-10,13H,11-12H2,1H3,(H2,26,31)(H,27,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274154 (CHEMBL519033 | N-(1-(3-amino-3-oxopropyl)-5-(4,4-d...) Show SMILES CN(C(=O)C1CCC(F)(F)CC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C26H26F2N6O3/c1-33(24(37)18-8-11-26(27,28)12-9-18)19-6-7-21-20(14-19)31-25(34(21)13-10-22(30)35)32-23(36)17-4-2-16(15-29)3-5-17/h2-7,14,18H,8-13H2,1H3,(H2,30,35)(H,31,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274000 (CHEMBL460389 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccoc3)nc2c1 Show InChI InChI=1S/C23H21N5O4/c1-27(22(31)15-5-3-2-4-6-15)17-7-8-19-18(13-17)25-23(28(19)11-9-20(24)29)26-21(30)16-10-12-32-14-16/h2-8,10,12-14H,9,11H2,1H3,(H2,24,29)(H,25,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274665 (CHEMBL484945 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...) Show SMILES CN(C(=O)c1ccc(C)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C27H24N6O3/c1-17-3-7-20(8-4-17)26(36)32(2)21-11-12-23-22(15-21)30-27(33(23)14-13-24(29)34)31-25(35)19-9-5-18(16-28)6-10-19/h3-12,15H,13-14H2,1-2H3,(H2,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26827 (CHEMBL458796 | N-[(2E)-5-[benzene(methyl)amido]-1-...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccno3)nc2c1 Show InChI InChI=1S/C22H20N6O4/c1-27(21(31)14-5-3-2-4-6-14)15-7-8-17-16(13-15)25-22(28(17)12-10-19(23)29)26-20(30)18-9-11-24-32-18/h2-9,11,13H,10,12H2,1H3,(H2,23,29)(H,25,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196959 (CHEMBL396929 | N2-(2-nitrobenzyl)-N4-((4-(aminomet...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3[N+]([O-])=O)ncc2[N+]([O-])=O)CC1 |(36.8,-26.77,;36.8,-25.23,;35.47,-24.46,;34.13,-25.22,;32.8,-24.45,;32.81,-22.92,;31.48,-22.15,;31.47,-20.61,;30.14,-19.84,;28.8,-20.62,;27.47,-19.85,;26.13,-20.61,;24.8,-19.84,;23.46,-20.61,;22.13,-19.84,;20.8,-20.6,;20.8,-22.15,;22.14,-22.92,;23.47,-22.15,;24.8,-22.91,;24.81,-24.46,;26.14,-22.14,;27.47,-18.3,;28.8,-17.53,;30.13,-18.29,;31.47,-17.52,;32.8,-18.28,;31.46,-15.98,;34.13,-22.14,;35.47,-22.91,)| Show InChI InChI=1S/C19H25N7O4/c20-9-13-5-7-14(8-6-13)10-21-18-17(26(29)30)12-23-19(24-18)22-11-15-3-1-2-4-16(15)25(27)28/h1-4,12-14H,5-11,20H2,(H2,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274628 (CHEMBL484766 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...) Show SMILES CN(C(=O)c1ccc(Cl)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C26H21ClN6O3/c1-32(25(36)18-6-8-19(27)9-7-18)20-10-11-22-21(14-20)30-26(33(22)13-12-23(29)34)31-24(35)17-4-2-16(15-28)3-5-17/h2-11,14H,12-13H2,1H3,(H2,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26813 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196951 (CHEMBL247979 | N2-(2-(trifluoromethyl)benzyl)-N4-(...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3C(F)(F)F)ncc2[N+]([O-])=O)CC1 |(20.15,-4.22,;20.15,-2.68,;18.82,-1.91,;17.48,-2.67,;16.15,-1.91,;16.16,-.37,;14.82,.4,;14.82,1.94,;13.49,2.7,;12.15,1.93,;10.81,2.7,;9.48,1.93,;8.15,2.7,;6.81,1.94,;5.48,2.71,;4.15,1.94,;4.15,.4,;5.49,-.37,;6.82,.4,;8.15,-.36,;9.48,-1.13,;8.92,.97,;7.39,-1.7,;10.82,4.25,;12.15,5.02,;13.48,4.25,;14.82,5.03,;16.15,4.27,;14.81,6.57,;17.48,.41,;18.82,-.37,)| Show InChI InChI=1S/C20H25F3N6O2/c21-20(22,23)16-4-2-1-3-15(16)11-26-19-27-12-17(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196987 (CHEMBL245912 | N2-(2,3-dimethylbenzyl)-N4-((4-(ami...) Show SMILES Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1C |(20.87,-.91,;20.86,.63,;19.52,1.4,;19.52,2.95,;20.86,3.71,;22.19,2.94,;23.52,3.71,;24.86,2.94,;26.19,3.71,;26.19,5.25,;27.52,6.02,;28.86,5.26,;28.86,3.71,;30.2,2.94,;30.2,1.4,;31.53,.63,;31.53,-.9,;32.86,-1.67,;34.19,-.91,;35.53,-1.68,;35.52,-3.22,;34.2,.64,;32.86,1.41,;27.53,2.93,;30.19,6.03,;31.53,5.27,;30.19,7.58,;22.19,1.41,;23.53,.64,)| Show InChI InChI=1S/C21H30N6O2/c1-14-4-3-5-18(15(14)2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-17-8-6-16(10-22)7-9-17/h3-5,13,16-17H,6-12,22H2,1-2H3,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM26820 (BMCL186218 Compound 1 | CHEMBL457886 | N-[(2E)-5-[...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccs3)nc2c1 Show InChI InChI=1S/C23H21N5O3S/c1-27(22(31)15-6-3-2-4-7-15)16-9-10-18-17(14-16)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h2-10,13-14H,11-12H2,1H3,(H2,24,29)(H,25,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196991 (CHEMBL245977 | N2-(2-(difluoromethyl)benzyl)-N4-((...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3C(F)F)ncc2[N+]([O-])=O)CC1 |(5.34,-13.55,;5.35,-12.01,;4.02,-11.23,;2.68,-12,;1.35,-11.23,;1.36,-9.7,;.02,-8.93,;.02,-7.39,;-1.32,-6.62,;-2.65,-7.39,;-3.99,-6.62,;-5.32,-7.39,;-6.65,-6.62,;-7.99,-7.39,;-9.32,-6.61,;-10.65,-7.38,;-10.66,-8.92,;-9.31,-9.69,;-7.99,-8.92,;-6.65,-9.69,;-6.65,-11.23,;-5.32,-8.92,;-3.98,-5.08,;-2.66,-4.31,;-1.32,-5.07,;.01,-4.29,;1.35,-5.06,;.01,-2.75,;2.68,-8.92,;4.02,-9.69,)| Show InChI InChI=1S/C20H26F2N6O2/c21-18(22)16-4-2-1-3-15(16)11-25-20-26-12-17(28(29)30)19(27-20)24-10-14-7-5-13(9-23)6-8-14/h1-4,12-14,18H,5-11,23H2,(H2,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196952 (CHEMBL395690 | N2-(2-methoxybenzyl)-N4-((4-(aminom...) Show SMILES COc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.24,-35.25,;25.23,-33.71,;23.9,-32.95,;22.57,-33.72,;21.23,-32.95,;21.23,-31.41,;22.56,-30.64,;23.89,-31.42,;25.23,-30.65,;26.56,-31.42,;27.89,-30.65,;27.9,-29.1,;29.23,-28.33,;30.56,-29.1,;30.57,-30.65,;31.9,-31.42,;31.9,-32.96,;33.24,-33.72,;33.23,-35.26,;34.56,-36.03,;35.9,-35.26,;37.23,-36.03,;37.23,-37.57,;35.9,-33.72,;34.56,-32.94,;29.23,-31.42,;31.9,-28.32,;33.23,-29.08,;31.89,-26.78,)| Show InChI InChI=1S/C20H28N6O3/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196972 (CHEMBL248183 | N2-(2-(trifluoromethoxy)benzyl)-N4-...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(34.71,-3.87,;34.71,-2.33,;33.38,-1.56,;32.04,-2.32,;30.71,-1.56,;30.72,-.02,;29.38,.75,;29.38,2.29,;28.05,3.05,;26.71,2.28,;25.37,3.05,;24.04,2.28,;22.71,3.05,;21.37,2.29,;20.04,3.06,;18.71,2.29,;18.71,.75,;20.05,-.02,;21.38,.75,;22.71,-.01,;22.72,-1.55,;22.7,-3.09,;24.26,-1.56,;21.18,-1.56,;25.38,4.6,;26.7,5.37,;28.04,4.6,;29.38,5.38,;30.71,4.62,;29.37,6.92,;32.04,.76,;33.38,-.02,)| Show InChI InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196958 (CHEMBL246159 | N2-(2-chlorobenzyl)-N4-(((1s,4s)-4-...) Show SMILES NC[C@H]1CC[C@@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,2.1,(4.42,-27.37,;4.42,-25.83,;3.09,-25.06,;1.75,-25.82,;.43,-25.05,;.43,-23.52,;-.9,-22.75,;-.91,-21.21,;-2.24,-20.44,;-3.58,-21.22,;-4.91,-20.44,;-6.25,-21.21,;-7.58,-20.44,;-8.91,-21.21,;-10.25,-20.44,;-11.58,-21.2,;-11.6,-22.75,;-10.24,-23.52,;-8.91,-22.74,;-7.58,-23.51,;-4.91,-18.9,;-3.58,-18.13,;-2.25,-18.89,;-.91,-18.12,;.43,-18.88,;-.92,-16.58,;1.76,-22.74,;3.09,-23.51,)| Show InChI InChI=1S/C19H25ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)/t13-,14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274003 (CHEMBL462514 | N-[5-(Benzoyl-propyl-amino)-1-(2-ca...) Show SMILES CCCN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C28H26N6O3/c1-2-15-33(27(37)21-6-4-3-5-7-21)22-12-13-24-23(17-22)31-28(34(24)16-14-25(30)35)32-26(36)20-10-8-19(18-29)9-11-20/h3-13,17H,2,14-16H2,1H3,(H2,30,35)(H,31,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275615 (3-cyano-N-(5-((cyclohexyl(methyl)amino)methyl)-1-(...) Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(CN(C)C3CCCCC3)ccc12 Show InChI InChI=1S/C27H33N5O2/c1-31(23-10-4-3-5-11-23)19-21-12-13-25-24(17-21)29-27(32(25)14-7-15-34-2)30-26(33)22-9-6-8-20(16-22)18-28/h6,8-9,12-13,16-17,23H,3-5,7,10-11,14-15,19H2,1-2H3,(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196975 (CHEMBL245783 | N2-(2,3-difluorobenzyl)-N4-((4-(ami...) Show SMILES NCC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+]([O-])=O)CC1 |(5.69,-35.63,;5.7,-34.09,;4.37,-33.32,;3.03,-34.08,;1.7,-33.31,;1.71,-31.78,;.37,-31.01,;.37,-29.47,;-.97,-28.7,;-2.3,-29.48,;-3.64,-28.7,;-4.97,-29.47,;-6.3,-28.7,;-7.64,-29.47,;-8.97,-28.7,;-10.3,-29.46,;-10.31,-31.01,;-8.96,-31.78,;-8.96,-33.32,;-7.64,-31,;-6.3,-31.77,;-3.63,-27.16,;-2.31,-26.39,;-.97,-27.15,;.36,-26.38,;1.7,-27.14,;.36,-24.84,;3.03,-31,;4.37,-31.77,)| Show InChI InChI=1S/C19H24F2N6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274747 (CHEMBL457705 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(nc3)C#N)nc2c1 Show InChI InChI=1S/C25H21N7O3/c1-31(24(35)16-5-3-2-4-6-16)19-9-10-21-20(13-19)29-25(32(21)12-11-22(27)33)30-23(34)17-7-8-18(14-26)28-15-17/h2-10,13,15H,11-12H2,1H3,(H2,27,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274002 (CHEMBL517901 | N-(1-(3-amino-3-oxopropyl)-5-(N-eth...) Show SMILES CCN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccno3)nc2c1 Show InChI InChI=1S/C23H22N6O4/c1-2-28(22(32)15-6-4-3-5-7-15)16-8-9-18-17(14-16)26-23(29(18)13-11-20(24)30)27-21(31)19-10-12-25-33-19/h3-10,12,14H,2,11,13H2,1H3,(H2,24,30)(H,26,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196990 (CHEMBL246184 | N2-(2,4-dichlorobenzyl)-N4-((4-(ami...) Show SMILES NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+]([O-])=O)CC1 |(38.9,-46.88,;38.9,-45.34,;37.57,-44.56,;36.23,-45.33,;34.9,-44.56,;34.91,-43.03,;33.58,-42.26,;33.57,-40.72,;32.24,-39.95,;30.9,-40.72,;29.57,-39.95,;28.23,-40.72,;26.9,-39.95,;25.56,-40.72,;24.23,-39.94,;22.9,-40.71,;22.9,-42.25,;21.56,-43.02,;24.24,-43.02,;25.57,-42.25,;26.9,-43.02,;29.57,-38.41,;30.9,-37.64,;32.23,-38.4,;33.57,-37.62,;34.9,-38.39,;33.56,-36.08,;36.23,-42.24,;37.57,-43.02,)| Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274701 (CHEMBL485201 | N-(1-(3-amino-3-oxopropyl)-2-(4-cya...) Show SMILES CN(C(=O)c1ccncc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C25H21N7O3/c1-31(24(35)18-8-11-28-12-9-18)19-6-7-21-20(14-19)29-25(32(21)13-10-22(27)33)30-23(34)17-4-2-16(15-26)3-5-17/h2-9,11-12,14H,10,13H2,1H3,(H2,27,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275654 (4-cyano-N-(5-((cyclohexyl(methyl)amino)methyl)-1-(...) Show SMILES CN(Cc1ccc2n(CCCO)c(NC(=O)c3ccc(cc3)C#N)nc2c1)C1CCCCC1 Show InChI InChI=1S/C26H31N5O2/c1-30(22-6-3-2-4-7-22)18-20-10-13-24-23(16-20)28-26(31(24)14-5-15-32)29-25(33)21-11-8-19(17-27)9-12-21/h8-13,16,22,32H,2-7,14-15,18H2,1H3,(H,28,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196982 (CHEMBL395691 | N2-(2-chlorobenzyl)-N4-(((1r,4r)-4-...) Show SMILES NC[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,wD:2.1,(19.68,-26.91,;19.68,-25.37,;18.35,-24.6,;18.35,-23.05,;17.02,-22.28,;15.69,-23.06,;14.36,-22.29,;14.35,-20.75,;13.02,-19.98,;11.68,-20.76,;10.35,-19.99,;9.01,-20.75,;7.68,-19.98,;6.35,-20.75,;5.01,-19.98,;3.68,-20.74,;3.68,-22.29,;5.02,-23.06,;6.35,-22.29,;7.68,-23.05,;10.35,-18.44,;11.68,-17.67,;13.01,-18.43,;14.35,-17.66,;15.69,-18.42,;14.34,-16.12,;15.69,-24.59,;17.01,-25.36,)| Show InChI InChI=1S/C19H25ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)/t13-,14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275653 (CHEMBL487563 | N-(1-(3-(1H-imidazol-1-yl)propyl)-5...) Show SMILES CN(Cc1ccc2n(CCCn3ccnc3)c(NC(=O)c3ccc(cc3)C#N)nc2c1)C1CCCCC1 Show InChI InChI=1S/C29H33N7O/c1-34(25-6-3-2-4-7-25)20-23-10-13-27-26(18-23)32-29(36(27)16-5-15-35-17-14-31-21-35)33-28(37)24-11-8-22(19-30)9-12-24/h8-14,17-18,21,25H,2-7,15-16,20H2,1H3,(H,32,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196980 (CHEMBL247572 | N4-((4-(aminomethyl)cyclohexyl)meth...) Show SMILES NCC1CCC(CNc2nc(NC3Cc4ccccc4C3)ncc2[N+]([O-])=O)CC1 |(5.74,-49.23,;5.75,-47.69,;4.41,-46.92,;3.08,-47.68,;1.75,-46.92,;1.75,-45.38,;.41,-44.61,;.41,-43.07,;-.93,-42.31,;-2.26,-43.08,;-3.6,-42.31,;-4.93,-43.08,;-6.27,-42.31,;-6.43,-40.78,;-7.94,-40.46,;-8.71,-39.14,;-10.24,-39.15,;-11,-40.49,;-10.22,-41.8,;-8.7,-41.79,;-7.67,-42.93,;-3.6,-40.76,;-2.27,-39.99,;-.93,-40.76,;.4,-39.98,;1.74,-40.74,;.4,-38.44,;3.08,-44.6,;4.41,-45.38,)| Show InChI InChI=1S/C21H28N6O2/c22-11-14-5-7-15(8-6-14)12-23-20-19(27(28)29)13-24-21(26-20)25-18-9-16-3-1-2-4-17(16)10-18/h1-4,13-15,18H,5-12,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196948 (CHEMBL428751 | N*4*-(4-aminomethyl-cyclohexylmethy...) Show SMILES Cc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(26.51,-43.74,;25.18,-42.97,;23.85,-43.75,;22.51,-42.98,;22.51,-41.43,;23.84,-40.67,;25.18,-41.44,;26.51,-40.67,;27.84,-41.44,;29.18,-40.67,;29.18,-39.13,;30.51,-38.36,;31.84,-39.12,;31.85,-40.67,;33.18,-41.44,;33.19,-42.98,;34.52,-43.75,;34.52,-45.28,;35.84,-46.05,;37.18,-45.29,;38.51,-46.06,;38.51,-47.6,;37.18,-43.74,;35.85,-42.97,;30.51,-41.45,;33.18,-38.35,;34.52,-39.11,;33.17,-36.81,)| Show InChI InChI=1S/C20H28N6O2/c1-14-4-2-3-5-17(14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-8-6-15(10-21)7-9-16/h2-5,13,15-16H,6-12,21H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275556 (4-cyano-N-(5-(((cyclopentylmethyl)(methyl)amino)me...) Show SMILES COCCCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(CN(C)CC3CCCC3)ccc12 Show InChI InChI=1S/C27H33N5O2/c1-31(18-21-6-3-4-7-21)19-22-10-13-25-24(16-22)29-27(32(25)14-5-15-34-2)30-26(33)23-11-8-20(17-28)9-12-23/h8-13,16,21H,3-7,14-15,18-19H2,1-2H3,(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196956 (CHEMBL396370 | N2-(2,5-difluorobenzyl)-N4-((4-(ami...) Show SMILES NCC1CCC(CNc2nc(NCc3cc(F)ccc3F)ncc2[N+]([O-])=O)CC1 |(39.3,-37.78,;39.31,-36.24,;37.97,-35.47,;36.64,-36.24,;35.31,-35.47,;35.31,-33.93,;33.98,-33.17,;33.98,-31.63,;32.64,-30.86,;31.31,-31.63,;29.97,-30.86,;28.64,-31.63,;27.3,-30.86,;25.97,-31.63,;24.64,-30.85,;23.3,-31.62,;21.97,-30.85,;23.3,-33.16,;24.64,-33.93,;25.97,-33.16,;27.31,-33.92,;29.97,-29.31,;31.3,-28.54,;32.64,-29.31,;33.97,-28.53,;35.31,-29.29,;33.97,-26.99,;36.64,-33.15,;37.98,-33.93,)| Show InChI InChI=1S/C19H24F2N6O2/c20-15-5-6-16(21)14(7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50274667 (CHEMBL490269 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...) Show SMILES CN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1 Show InChI InChI=1S/C27H21F3N6O4/c1-35(25(39)18-6-9-20(10-7-18)40-27(28,29)30)19-8-11-22-21(14-19)33-26(36(22)13-12-23(32)37)34-24(38)17-4-2-16(15-31)3-5-17/h2-11,14H,12-13H2,1H3,(H2,32,37)(H,33,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50275618 (CHEMBL488170 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES COCCCn1c(NC(=O)c2ccncc2)nc2cc(CN(C)C3CCCCC3)ccc12 Show InChI InChI=1S/C25H33N5O2/c1-29(21-7-4-3-5-8-21)18-19-9-10-23-22(17-19)27-25(30(23)15-6-16-32-2)28-24(31)20-11-13-26-14-12-20/h9-14,17,21H,3-8,15-16,18H2,1-2H3,(H,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196973 (CHEMBL438669 | N*4*-(4-aminomethyl-cyclohexylmethy...) Show SMILES Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1 |(-9.6,-1.63,;-9.6,-.09,;-10.94,.68,;-10.94,2.22,;-9.61,2.99,;-8.28,2.22,;-6.94,2.98,;-5.61,2.21,;-4.27,2.98,;-4.27,4.53,;-2.94,5.3,;-1.61,4.53,;-1.6,2.98,;-.27,2.22,;-.27,.68,;1.07,-.09,;1.06,-1.63,;2.39,-2.39,;3.73,-1.63,;5.06,-2.4,;5.06,-3.94,;3.73,-.09,;2.39,.69,;-2.94,2.21,;-.27,5.31,;1.06,4.55,;-.28,6.85,;-8.27,.68,)| Show InChI InChI=1S/C20H28N6O2/c1-14-3-2-4-17(9-14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-7-5-15(10-21)6-8-16/h2-4,9,13,15-16H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196954 (CHEMBL246177 | N*4*-(4-aminomethyl-cyclohexylmethy...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[N+]([O-])=O)CC1 |(22.64,-27.42,;22.65,-25.88,;21.31,-25.1,;19.98,-25.87,;18.65,-25.1,;18.65,-23.57,;17.32,-22.8,;17.32,-21.26,;15.98,-20.49,;14.65,-21.26,;13.31,-20.49,;11.98,-21.26,;10.64,-20.49,;9.31,-21.26,;9.31,-22.79,;7.98,-23.56,;6.64,-22.79,;6.64,-21.25,;7.98,-20.48,;7.98,-18.94,;9.32,-18.18,;9.32,-16.64,;7.99,-15.87,;6.65,-16.64,;6.65,-18.18,;13.31,-18.95,;14.64,-18.18,;15.98,-18.94,;17.31,-18.16,;18.65,-18.93,;17.31,-16.62,;19.98,-22.78,;21.32,-23.56,)| Show InChI InChI=1S/C25H30N6O2/c26-14-18-10-12-19(13-11-18)15-27-24-23(31(32)33)17-29-25(30-24)28-16-21-8-4-5-9-22(21)20-6-2-1-3-7-20/h1-9,17-19H,10-16,26H2,(H2,27,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair

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