Compile Data Set for Download or QSAR

Found 173 hits with Last Name = 'lombaert' and Initial = 'sd'   

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
Neprilysin (Rattus norvegicus (Rat))	BDBM50064106 (CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...) Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1 Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against neutral endopeptidase (NEP)				Bioorg Med Chem Lett 5: 145-150 (1995) Article DOI: 10.1016/0960-894X(94)00474-T BindingDB Entry DOI: 10.7270/Q2G160SW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257803 (CHEMBL521695 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CN(Cc1cccnc1)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257857 ((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...) Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257855 ((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...) Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257699 (CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12 Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330100 (CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1 Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257805 (CHEMBL522871 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-15(2)10-25-11-16-5-6-19-18(9-16)28-23(30(19)14-24(3,4)32)29-22(31)21-8-7-20(33-21)17-12-26-27-13-17/h5-9,12-13,15,25,32H,10-11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257806 ((R)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...) Show SMILES C[C@@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257918 (CHEMBL522682 | N-(5-((3,5-dimethylmorpholino)methy...) Show SMILES CC1COCC(C)N1Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257856 ((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...) Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257755 (CHEMBL493537 | N-(5-((benzylamino)methyl)-1-(2-hyd...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNCc3ccccc3)ccc12 Show InChI InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Neprilysin (Rattus norvegicus (Rat))	BDBM50285328 (CHEMBL285747 | {[(S)-2-Biphenyl-4-yl-1-(1H-tetrazo...) Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)Nc1nnn[nH]1 Show InChI InChI=1S/C17H19N6O4P/c24-16(19-17-20-22-23-21-17)15(18-11-28(25,26)27)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,18H,10-11H2,(H2,25,26,27)(H2,19,20,21,22,23,24)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against neutral endopeptidase (NEP)				Bioorg Med Chem Lett 5: 145-150 (1995) Article DOI: 10.1016/0960-894X(94)00474-T BindingDB Entry DOI: 10.7270/Q2G160SW
					More data for this Ligand-Target Pair
Neprilysin (Rattus norvegicus (Rat))	BDBM50285340 (CHEMBL290285 | {[(S)-2-(2-Methoxy-biphenyl-4-yl)-1...) Show SMILES COc1cc(C[C@H](NCP(O)(O)=O)c2nnn[nH]2)ccc1-c1ccccc1 Show InChI InChI=1S/C17H20N5O4P/c1-26-16-10-12(7-8-14(16)13-5-3-2-4-6-13)9-15(17-19-21-22-20-17)18-11-27(23,24)25/h2-8,10,15,18H,9,11H2,1H3,(H2,23,24,25)(H,19,20,21,22)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against neutral endopeptidase (NEP)				Bioorg Med Chem Lett 5: 145-150 (1995) Article DOI: 10.1016/0960-894X(94)00474-T BindingDB Entry DOI: 10.7270/Q2G160SW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257753 (CHEMBL494135 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C21H24N6O2S/c1-21(2,29)12-27-16-5-4-13(9-22-3)8-15(16)25-20(27)26-19(28)18-7-6-17(30-18)14-10-23-24-11-14/h4-8,10-11,22,29H,9,12H2,1-3H3,(H,23,24)(H,25,26,28)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257804 (CHEMBL495026 | N-(5-((sec-butylamino)methyl)-1-(2-...) Show SMILES CCC(C)NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-5-15(2)25-11-16-6-7-19-18(10-16)28-23(30(19)14-24(3,4)32)29-22(31)21-9-8-20(33-21)17-12-26-27-13-17/h6-10,12-13,15,25,32H,5,11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257962 (CHEMBL494743 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCC(O)C3)ccc12 Show InChI InChI=1S/C24H28N6O3S/c1-24(2,33)14-30-19-4-3-15(12-29-8-7-17(31)13-29)9-18(19)27-23(30)28-22(32)21-6-5-20(34-21)16-10-25-26-11-16/h3-6,9-11,17,31,33H,7-8,12-14H2,1-2H3,(H,25,26)(H,27,28,32)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257697 (CHEMBL493319 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNc3ccccc3)ccc12 Show InChI InChI=1S/C26H26N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h3-12,14-15,27,34H,13,16H2,1-2H3,(H,28,29)(H,30,31,33)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257858 (CHEMBL492990 | N-(5-(((2-(dimethylamino)ethyl)(met...) Show SMILES CN(C)CCN(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C25H33N7O2S/c1-25(2,34)16-32-20-7-6-17(15-31(5)11-10-30(3)4)12-19(20)28-24(32)29-23(33)22-9-8-21(35-22)18-13-26-27-14-18/h6-9,12-14,34H,10-11,15-16H2,1-5H3,(H,26,27)(H,28,29,33)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257698 (CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257855 ((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...) Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257917 (CHEMBL494027 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCOCC3)ccc12 Show InChI InChI=1S/C24H28N6O3S/c1-24(2,32)15-30-19-4-3-16(14-29-7-9-33-10-8-29)11-18(19)27-23(30)28-22(31)21-6-5-20(34-21)17-12-25-26-13-17/h3-6,11-13,32H,7-10,14-15H2,1-2H3,(H,25,26)(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	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257916 (CHEMBL493008 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3CO)ccc12 Show InChI InChI=1S/C26H32N6O3S/c1-26(2,35)16-32-21-7-6-17(14-31-10-4-3-5-19(31)15-33)11-20(21)29-25(32)30-24(34)23-9-8-22(36-23)18-12-27-28-13-18/h6-9,11-13,19,33,35H,3-5,10,14-16H2,1-2H3,(H,27,28)(H,29,30,34)	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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257915 (CHEMBL493007 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3)ccc12 Show InChI InChI=1S/C25H30N6O2S/c1-25(2,33)16-31-20-7-6-17(15-30-10-4-3-5-11-30)12-19(20)28-24(31)29-23(32)22-9-8-21(34-22)18-13-26-27-14-18/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,26,27)(H,28,29,32)	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
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257754 (CHEMBL494136 | N-(5-((dimethylamino)methyl)-1-(2-h...) Show SMILES CN(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C22H26N6O2S/c1-22(2,30)13-28-17-6-5-14(12-27(3)4)9-16(17)25-21(28)26-20(29)19-8-7-18(31-19)15-10-23-24-11-15/h5-11,30H,12-13H2,1-4H3,(H,23,24)(H,25,26,29)	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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257857 ((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...) Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257918 (CHEMBL522682 | N-(5-((3,5-dimethylmorpholino)methy...) Show SMILES CC1COCC(C)N1Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)	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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257549 (CHEMBL492931 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cnc(C)o3)nc2c1 Show InChI InChI=1S/C28H27N5O4S/c1-17-29-15-22(37-17)23-12-13-24(38-23)25(34)31-27-30-20-14-19(10-11-21(20)33(27)16-28(2,3)36)32(4)26(35)18-8-6-5-7-9-18/h5-15,36H,16H2,1-4H3,(H,30,31,34)	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
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257806 ((R)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...) Show SMILES C[C@@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257752 (CHEMBL499219 | N-(5-(aminomethyl)-1-(2-hydroxy-2-m...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN)ccc12 Show InChI InChI=1S/C20H22N6O2S/c1-20(2,28)11-26-15-4-3-12(8-21)7-14(15)24-19(26)25-18(27)17-6-5-16(29-17)13-9-22-23-10-13/h3-7,9-10,28H,8,11,21H2,1-2H3,(H,22,23)(H,24,25,27)	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	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257856 ((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...) Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/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	4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330103 (CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1 Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330103 (CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1 Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD 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
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257803 (CHEMBL521695 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CN(Cc1cccnc1)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)	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	6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330100 (CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1 Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330099 (CHEMBL1271498 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccncc2)cc1)-c1cccnc1 Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-12-18(15-2-1-9-26-13-15)28-29(19)17-5-3-16(4-6-17)27-20(30)14-7-10-25-11-8-14/h1-13H,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257656 (CHEMBL493107 | N-(5-((cyclohexylamino)methyl)-1-(2...) Show SMILES Cc1ncc(o1)-c1ccc(s1)C(=O)Nc1nc2cc(CNC3CCCCC3)ccc2n1CC(C)(C)O Show InChI InChI=1S/C27H33N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h9-13,15,19,29,34H,4-8,14,16H2,1-3H3,(H,30,31,33)	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257696 (CHEMBL493318 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)c1ccccc1 Show InChI InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h4-15,35H,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257655 (CHEMBL493106 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cnc(C)o3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C28H35N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h10-15,20,35H,5-9,16-17H2,1-4H3,(H,30,31,34)	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257857 ((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...) Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/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	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of ITK (unknown origin) in presence of 1 mM ATP				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330105 (CHEMBL1271659 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nn1)-c1cccnc1 Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-11-15(14-7-4-10-24-12-14)28-29(16)18-9-8-17(26-27-18)25-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50330104 (CHEMBL1271658 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...) Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cn1)-c1cccnc1 Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay				Bioorg Med Chem Lett 20: 6379-83 (2010) Article DOI: 10.1016/j.bmcl.2010.09.095 BindingDB Entry DOI: 10.7270/Q2V69JT7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257915 (CHEMBL493007 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3)ccc12 Show InChI InChI=1S/C25H30N6O2S/c1-25(2,33)16-31-20-7-6-17(15-30-10-4-3-5-11-30)12-19(20)28-24(31)29-23(32)22-9-8-21(34-22)18-13-26-27-14-18/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,26,27)(H,28,29,32)	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257654 (CHEMBL492758 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES Cc1ncc(o1)-c1ccc(s1)C(=O)Nc1nc2cc(CNc3ccccc3)ccc2n1CC(C)(C)O Show InChI InChI=1S/C27H27N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h4-13,15,29,34H,14,16H2,1-3H3,(H,30,31,33)	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257805 (CHEMBL522871 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-15(2)10-25-11-16-5-6-19-18(9-16)28-23(30(19)14-24(3,4)32)29-22(31)21-8-7-20(33-21)17-12-26-27-13-17/h5-9,12-13,15,25,32H,10-11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257917 (CHEMBL494027 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCOCC3)ccc12 Show InChI InChI=1S/C24H28N6O3S/c1-24(2,32)15-30-19-4-3-16(14-29-7-9-33-10-8-29)11-18(19)27-23(30)28-22(31)21-6-5-20(34-21)17-12-25-26-13-17/h3-6,11-13,32H,7-10,14-15H2,1-2H3,(H,25,26)(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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257698 (CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257856 ((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...) Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r| Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of ITK (unknown origin) in presence of 1 mM ATP				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Neprilysin (Rattus norvegicus (Rat))	BDBM50285327 ((S)-3-(2-Methoxy-biphenyl-4-yl)-2-(phosphonomethyl...) Show SMILES COc1cc(C[C@H](NCP(O)(O)=O)C(O)=O)ccc1-c1ccccc1 Show InChI InChI=1S/C17H20NO6P/c1-24-16-10-12(7-8-14(16)13-5-3-2-4-6-13)9-15(17(19)20)18-11-25(21,22)23/h2-8,10,15,18H,9,11H2,1H3,(H,19,20)(H2,21,22,23)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against neutral endopeptidase (NEP)				Bioorg Med Chem Lett 5: 145-150 (1995) Article DOI: 10.1016/0960-894X(94)00474-T BindingDB Entry DOI: 10.7270/Q2G160SW
					More data for this Ligand-Target Pair
Neprilysin (Homo sapiens (Human))	BDBM50403595 (CHEMBL2112402) Show SMILES OC(=O)[C@@H]1Cc2cccc3CC[C@H](NC(=O)C(CS)Cc4ccc(cc4)-c4ccccc4)C(=O)N1c23 Show InChI InChI=1S/C29H28N2O4S/c32-27(23(17-36)15-18-9-11-20(12-10-18)19-5-2-1-3-6-19)30-24-14-13-21-7-4-8-22-16-25(29(34)35)31(26(21)22)28(24)33/h1-12,23-25,36H,13-17H2,(H,30,32)(H,34,35)/t23?,24-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Angiotensin I converting enzyme				Bioorg Med Chem Lett 6: 2875-2880 (1996) Article DOI: 10.1016/S0960-894X(96)00529-X BindingDB Entry DOI: 10.7270/Q27D2V3C
					More data for this Ligand-Target Pair
Neprilysin (Rattus norvegicus (Rat))	BDBM50285332 ((S)-4-Biphenyl-4-yl-3-(phosphonomethyl-amino)-buty...) Show SMILES OC(=O)C[C@H](Cc1ccc(cc1)-c1ccccc1)NCP(O)(O)=O Show InChI InChI=1S/C17H20NO5P/c19-17(20)11-16(18-12-24(21,22)23)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,18H,10-12H2,(H,19,20)(H2,21,22,23)/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against neutral endopeptidase (NEP)				Bioorg Med Chem Lett 5: 145-150 (1995) Article DOI: 10.1016/0960-894X(94)00474-T BindingDB Entry DOI: 10.7270/Q2G160SW
					More data for this Ligand-Target Pair

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