Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'spaulding' and Initial = 'v'   

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 BTK (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in presence of 50 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	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	5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in presence of 50 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399458 (CHEMBL2179806) Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399471 (CHEMBL2179781) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C#C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H29N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h1,5,7-8,10-13,15,17-18,23H,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399458 (CHEMBL2179806) Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399461 (CHEMBL2179790) Show SMILES CC(C)(C)c1cccc(NC(=O)c2cccc(c2)-c2nn(C3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c1 Show InChI InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50399458 (CHEMBL2179806) Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in presence of 50 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50399461 (CHEMBL2179790) Show SMILES CC(C)(C)c1cccc(NC(=O)c2cccc(c2)-c2nn(C3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c1 Show InChI InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in presence of 50 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 a...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 a...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399471 (CHEMBL2179781) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C#C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H29N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h1,5,7-8,10-13,15,17-18,23H,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399468 (CHEMBL2179786) Show SMILES Cc1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C28H29N7O2/c1-3-23(36)34-13-5-8-22(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-6-4-7-21(14-20)28(37)30-15-19-11-9-18(2)10-12-19/h3-4,6-7,9-12,14,17,22H,1,5,8,13,15-16H2,2H3,(H,30,37)(H2,29,31,32)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399461 (CHEMBL2179790) Show SMILES CC(C)(C)c1cccc(NC(=O)c2cccc(c2)-c2nn(C3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c1 Show InChI InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399462 (CHEMBL2179780) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399499 (CHEMBL2179794) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3ccc(cc3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C27H24F3N7O2/c1-2-21(38)36-12-4-7-20(14-36)37-25-22(24(31)32-15-33-25)23(35-37)16-5-3-6-17(13-16)26(39)34-19-10-8-18(9-11-19)27(28,29)30/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,34,39)(H2,31,32,33)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399497 (CHEMBL2179796) Show SMILES COc1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C27H27N7O3/c1-3-22(35)33-13-5-8-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)17-6-4-7-18(14-17)27(36)31-19-9-11-21(37-2)12-10-19/h3-4,6-7,9-12,14,16,20H,1,5,8,13,15H2,2H3,(H,31,36)(H2,28,29,30)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399498 (CHEMBL2179795) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3cccc(c3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C27H24F3N7O2/c1-2-21(38)36-11-5-10-20(14-36)37-25-22(24(31)32-15-33-25)23(35-37)16-6-3-7-17(12-16)26(39)34-19-9-4-8-18(13-19)27(28,29)30/h2-4,6-9,12-13,15,20H,1,5,10-11,14H2,(H,34,39)(H2,31,32,33)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399489 (CHEMBL2179807) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(cc3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C28H26F3N7O2/c1-2-22(39)37-12-4-7-21(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-5-3-6-19(13-18)27(40)33-14-17-8-10-20(11-9-17)28(29,30)31/h2-3,5-6,8-11,13,16,21H,1,4,7,12,14-15H2,(H,33,40)(H2,32,34,35)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399496 (CHEMBL2179797) Show SMILES COc1cccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c1 |r| Show InChI InChI=1S/C27H27N7O3/c1-3-22(35)33-12-6-10-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)17-7-4-8-18(13-17)27(36)31-19-9-5-11-21(14-19)37-2/h3-5,7-9,11,13-14,16,20H,1,6,10,12,15H2,2H3,(H,31,36)(H2,28,29,30)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399493 (CHEMBL2179800) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3cc(F)cc(F)c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C26H23F2N7O2/c1-2-21(36)34-8-4-7-20(13-34)35-25-22(24(29)30-14-31-25)23(33-35)15-5-3-6-16(9-15)26(37)32-19-11-17(27)10-18(28)12-19/h2-3,5-6,9-12,14,20H,1,4,7-8,13H2,(H,32,37)(H2,29,30,31)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50399459 (CHEMBL2179805) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of dofetilide from human ERG				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399463 (CHEMBL2179816) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399458 (CHEMBL2179806) Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	516	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399492 (CHEMBL2179801) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3ccc(F)cc3F)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C26H23F2N7O2/c1-2-21(36)34-10-4-7-18(13-34)35-25-22(24(29)30-14-31-25)23(33-35)15-5-3-6-16(11-15)26(37)32-20-9-8-17(27)12-19(20)28/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H,32,37)(H2,29,30,31)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399490 (CHEMBL2179803) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)nc1 |r| Show InChI InChI=1S/C26H26N8O2/c1-3-21(35)33-11-5-8-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-6-4-7-18(12-17)26(36)31-20-10-9-16(2)13-28-20/h3-4,6-7,9-10,12-13,15,19H,1,5,8,11,14H2,2H3,(H2,27,29,30)(H,28,31,36)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399495 (CHEMBL2179798) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3ccc(F)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C26H24FN7O2/c1-2-21(35)33-12-4-7-20(14-33)34-25-22(24(28)29-15-30-25)23(32-34)16-5-3-6-17(13-16)26(36)31-19-10-8-18(27)9-11-19/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,31,36)(H2,28,29,30)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399463 (CHEMBL2179816) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 a...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399491 (CHEMBL2179802) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3ccc(F)cn3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C25H23FN8O2/c1-2-20(35)33-10-4-7-18(13-33)34-24-21(23(27)29-14-30-24)22(32-34)15-5-3-6-16(11-15)25(36)31-19-9-8-17(26)12-28-19/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H2,27,29,30)(H,28,31,36)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399509 (CHEMBL2179828) Show SMILES Nc1ncnc2n(nc(-c3ccc(CO)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C20H22N6O2/c1-2-16(28)25-9-3-4-15(10-25)26-20-17(19(21)22-12-23-20)18(24-26)14-7-5-13(11-27)6-8-14/h2,5-8,12,15,27H,1,3-4,9-11H2,(H2,21,22,23)/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50399462 (CHEMBL2179780) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1	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	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in presence of 50 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50399460 (CHEMBL2179804) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of dofetilide from human ERG				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399463 (CHEMBL2179816) Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399494 (CHEMBL2179799) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)Nc3ccc(F)c(F)c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C26H23F2N7O2/c1-2-21(36)34-10-4-7-18(13-34)35-25-22(24(29)30-14-31-25)23(33-35)15-5-3-6-16(11-15)26(37)32-17-8-9-19(27)20(28)12-17/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H,32,37)(H2,29,30,31)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399487 (CHEMBL2179809) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(nc3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C27H25F3N8O2/c1-2-21(39)37-10-4-7-19(14-37)38-25-22(24(31)34-15-35-25)23(36-38)17-5-3-6-18(11-17)26(40)33-13-16-8-9-20(32-12-16)27(28,29)30/h2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H,33,40)(H2,31,34,35)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399468 (CHEMBL2179786) Show SMILES Cc1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C28H29N7O2/c1-3-23(36)34-13-5-8-22(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-6-4-7-21(14-20)28(37)30-15-19-11-9-18(2)10-12-19/h3-4,6-7,9-12,14,17,22H,1,5,8,13,15-16H2,2H3,(H,30,37)(H2,29,31,32)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399484 (CHEMBL2179812) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCCc3ccc(F)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C28H28FN7O2/c1-2-23(37)35-14-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)19-5-3-6-20(15-19)28(38)31-13-12-18-8-10-21(29)11-9-18/h2-3,5-6,8-11,15,17,22H,1,4,7,12-14,16H2,(H,31,38)(H2,30,32,33)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50399458 (CHEMBL2179806) Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1 |r| Show InChI InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of dofetilide from human ERG				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399464 (CHEMBL2177131) Show SMILES CC(=O)N1CCC[C@H](C1)n1nc(-c2cccc(c2)C(=O)NCc2ccc(cc2)C(C)(C)C)c2c(N)ncnc12 |r| Show InChI InChI=1S/C30H35N7O2/c1-19(38)36-14-6-9-24(17-36)37-28-25(27(31)33-18-34-28)26(35-37)21-7-5-8-22(15-21)29(39)32-16-20-10-12-23(13-11-20)30(2,3)4/h5,7-8,10-13,15,18,24H,6,9,14,16-17H2,1-4H3,(H,32,39)(H2,31,33,34)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399461 (CHEMBL2179790) Show SMILES CC(C)(C)c1cccc(NC(=O)c2cccc(c2)-c2nn(C3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c1 Show InChI InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399470 (CHEMBL2179784) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccccc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C27H27N7O2/c1-2-22(35)33-13-7-12-21(16-33)34-26-23(25(28)30-17-31-26)24(32-34)19-10-6-11-20(14-19)27(36)29-15-18-8-4-3-5-9-18/h2-6,8-11,14,17,21H,1,7,12-13,15-16H2,(H,29,36)(H2,28,30,31)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 5 uM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399486 (CHEMBL2179810) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(F)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C27H26FN7O2/c1-2-22(36)34-12-4-7-21(15-34)35-26-23(25(29)31-16-32-26)24(33-35)18-5-3-6-19(13-18)27(37)30-14-17-8-10-20(28)11-9-17/h2-3,5-6,8-11,13,16,21H,1,4,7,12,14-15H2,(H,30,37)(H2,29,31,32)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399516 (CHEMBL2180202) Show SMILES COc1cccc(c1)-c1nn([C@@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C20H22N6O2/c1-3-16(27)25-9-5-7-14(11-25)26-20-17(19(21)22-12-23-20)18(24-26)13-6-4-8-15(10-13)28-2/h3-4,6,8,10,12,14H,1,5,7,9,11H2,2H3,(H2,21,22,23)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50399488 (CHEMBL2179808) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(cc3)C#N)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C28H26N8O2/c1-2-23(37)35-12-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)20-5-3-6-21(13-20)28(38)31-15-19-10-8-18(14-29)9-11-19/h2-3,5-6,8-11,13,17,22H,1,4,7,12,15-16H2,(H,31,38)(H2,30,32,33)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
					More data for this Ligand-Target Pair

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