Compile Data Set for Download or QSAR

Found 588 hits with Last Name = 'o''shea' and Initial = 'k'   

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
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50234380 (CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...) Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12 Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 1725-9 (2008) Article DOI: 10.1016/j.bmcl.2008.01.042 BindingDB Entry DOI: 10.7270/Q2X92B1F
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50234380 (CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...) Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12 Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 1725-9 (2008) Article DOI: 10.1016/j.bmcl.2008.01.042 BindingDB Entry DOI: 10.7270/Q2X92B1F
					More data for this Ligand-Target Pair
Kynureninase (Homo sapiens (Human))	BDBM50109155 (2-Amino-4-hydroxy-4-(3-hydroxy-phenyl)-butyric aci...) Show SMILES NC(CC(O)c1cccc(O)c1)C(O)=O Show InChI InChI=1S/C10H13NO4/c11-8(10(14)15)5-9(13)6-2-1-3-7(12)4-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of St Andrews Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against kynureninase enzyme from human				Bioorg Med Chem Lett 12: 361-3 (2002) BindingDB Entry DOI: 10.7270/Q2P26XFS
					More data for this Ligand-Target Pair
Kynureninase (Rattus norvegicus)	BDBM50109155 (2-Amino-4-hydroxy-4-(3-hydroxy-phenyl)-butyric aci...) Show SMILES NC(CC(O)c1cccc(O)c1)C(O)=O Show InChI InChI=1S/C10H13NO4/c11-8(10(14)15)5-9(13)6-2-1-3-7(12)4-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of St Andrews Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against kynureninase enzyme from rat				Bioorg Med Chem Lett 12: 361-3 (2002) BindingDB Entry DOI: 10.7270/Q2P26XFS
					More data for this Ligand-Target Pair
Kynureninase (Homo sapiens (Human))	BDBM50109155 (2-Amino-4-hydroxy-4-(3-hydroxy-phenyl)-butyric aci...) Show SMILES NC(CC(O)c1cccc(O)c1)C(O)=O Show InChI InChI=1S/C10H13NO4/c11-8(10(14)15)5-9(13)6-2-1-3-7(12)4-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of St Andrews Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against kynureninase enzyme from bacterial cells				Bioorg Med Chem Lett 12: 361-3 (2002) BindingDB Entry DOI: 10.7270/Q2P26XFS
					More data for this Ligand-Target Pair
Cyclin-dependent protein kinase PHO85/PHO85 cyclin PHO80/Phosphate system positive regulatory protein PHO81 (Saccharomyces cerevisiae)	BDBM50326018 ((1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonoox...) Show SMILES OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r| Show InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard University Curated by ChEMBL					Assay Description Competitive inhibition of Saccharomyces cerevisiae Pho80-Pho85-Pho81-MD catalyzed phosphorylation of Pho4 assessed as increase in substrate concentra...				Nat Chem Biol 4: 25-32 (2007) Article DOI: 10.1038/nchembio.2007.52 BindingDB Entry DOI: 10.7270/Q2BC3ZQN
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401763 (CHEMBL2207565) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)| Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401764 (CHEMBL2207564) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401766 (CHEMBL2207562) Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,22.24,4.6,(20.99,-15.82,;19.45,-15.89,;18.74,-17.26,;17.2,-17.33,;16.49,-18.7,;17.32,-20,;18.15,-21.29,;14.95,-18.77,;14.09,-20.05,;12.62,-19.64,;12.54,-18.1,;13.98,-17.56,;11.41,-20.6,;10.62,-21.92,;10.07,-19.83,;8.74,-20.6,;8.74,-22.14,;7.51,-19.66,;6.04,-20.11,;5.16,-18.84,;6.09,-17.61,;7.55,-18.12,;12.17,-21.92,;11.39,-23.24,;12.14,-24.56,;13.67,-24.57,;14.43,-25.92,;14.44,-23.26,;13.69,-21.93,)| Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19502 ((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...) Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F |r| Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401814 (CHEMBL2207591) Show SMILES O=C(Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)C1CC1 |r| Show InChI InChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401765 (CHEMBL2207563) Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,1.0,wD:9.11,19.21,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401834 (CHEMBL2207571) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@H](NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401835 (CHEMBL2207570) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C18H23N5OS/c1-13(10-19)23-11-16(21-22-23)18(2,15-6-4-3-5-7-15)20-17(24)14-8-9-25-12-14/h8-9,11-13,15H,3-7H2,1-2H3,(H,20,24)/t13-,18+/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401761 (CHEMBL2207567) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)| Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401770 (CHEMBL1236882) Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r| Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50401818 (CHEMBL2207587) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1csc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H25N5OS/c25-16-24(11-12-24)29-14-20(27-28-29)22(18-9-5-2-6-10-18)26-23(30)19-13-21(31-15-19)17-7-3-1-4-8-17/h1,3-4,7-8,13-15,18,22H,2,5-6,9-12H2,(H,26,30)/t22-/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 Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401762 (CHEMBL2207566) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C(C)(C)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(15.94,-24.03,;15.18,-22.68,;13.66,-22.67,;12.91,-21.35,;13.68,-20.03,;15.2,-20.03,;15.96,-21.37,;12.92,-18.71,;12.14,-20.03,;11.59,-17.94,;10.25,-18.71,;10.25,-20.25,;9.03,-17.77,;7.55,-18.21,;6.67,-16.95,;7.61,-15.72,;9.06,-16.23,;14.13,-17.75,;15.61,-18.16,;16.46,-16.87,;15.5,-15.67,;14.05,-16.21,;18,-16.8,;17.99,-15.26,;19.33,-16.02,;18.83,-18.11,;19.67,-19.4,)| Show InChI InChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14-,16-,20-/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 Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					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))	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
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))	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))	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
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
Cathepsin S (Homo sapiens (Human))	BDBM50401760 (CHEMBL2207568) Show SMILES C[C@](NC(=O)c1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C19H23N5OS/c1-18(15-5-3-2-4-6-15,21-17(25)14-7-10-26-12-14)16-11-24(23-22-16)19(13-20)8-9-19/h7,10-12,15H,2-6,8-9H2,1H3,(H,21,25)/t18-/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401770 (CHEMBL1236882) Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r| Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50401768 (CHEMBL2207560) Show SMILES O=C(NC1(CC1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C18H28N4O3/c19-13-18(6-7-18)21-16(23)15(12-14-4-2-1-3-5-14)20-17(24)22-8-10-25-11-9-22/h14-15H,1-12H2,(H,20,24)(H,21,23)/t15-/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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401817 (CHEMBL2207588) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccccc1 |r| Show InChI InChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					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))	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))	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))	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))	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))	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))	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
Cathepsin S (Homo sapiens (Human))	BDBM50401809 (CHEMBL2207152) Show SMILES C[C@](NCc1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C19H25N5S/c1-18(16-5-3-2-4-6-16,21-11-15-7-10-25-13-15)17-12-24(23-22-17)19(14-20)8-9-19/h7,10,12-13,16,21H,2-6,8-9,11H2,1H3/t18-/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	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401815 (CHEMBL2207590) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccc(cc1)C#N |r| Show InChI InChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/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	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401836 (CHEMBL2207569) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccsc1 |r| Show InChI InChI=1S/C18H21N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h6,9-11,13,16H,1-5,7-8H2,(H,20,24)/t16-/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	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19496 ((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...) Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401769 (CHEMBL2207559) Show SMILES CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N |r| Show InChI InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/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	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					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))	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
Cathepsin S (Homo sapiens (Human))	BDBM50401764 (CHEMBL2207564) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/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 Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair

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