Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'takasuna' and Initial = 'y'   

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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517668 (CHEMBL4578497) Show SMILES N[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(7.35,-10.42,;8.53,-9.43,;8.26,-7.92,;9.44,-6.93,;10.89,-7.46,;11.16,-8.97,;9.98,-9.96,;12.06,-6.47,;13.51,-6.99,;15.26,-7.12,;15.71,-8.46,;16.86,-9.33,;15.23,-9.34,;14.78,-7.89,;16.01,-6.89,;17.63,-6.92,;18.96,-6.16,;20.3,-6.92,;20.3,-8.46,;18.98,-9.23,;18.97,-10.78,;17.64,-11.55,;17.64,-13.09,;16.3,-13.85,;14.97,-13.08,;13.64,-13.85,;13.64,-15.39,;14.98,-16.16,;16.31,-15.39,;17.64,-16.15,;17.65,-17.69,;17.66,-19.1,;16.41,-18.72,;18.9,-18.71,;20.31,-11.55,;21.65,-10.78,;21.64,-9.23,;22.97,-8.45,;24.3,-7.67,;18.05,-8.37,;16.41,-6.18,)| Show InChI InChI=1S/C30H38F3N7O/c31-30(32,33)41-25-4-2-1-3-19(25)15-36-28-37-16-22(14-34)27(40-28)38-17-29-11-18-9-20(12-29)26(21(10-18)13-29)39-24-7-5-23(35)6-8-24/h1-4,16,18,20-21,23-24,26,39H,5-13,15,17,35H2,(H2,36,37,38,40)/t18?,20?,21?,23-,24-,26?,29?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517655 (CHEMBL4547465) Show SMILES CC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.38,-20.16,;64.05,-19.4,;62.71,-20.17,;64.04,-17.86,;62.7,-17.09,;61.38,-17.86,;60.03,-17.09,;60.04,-15.55,;61.37,-14.78,;62.7,-15.56,;64.03,-14.79,;64.04,-13.25,;65.37,-12.48,;66.7,-13.25,;68.04,-12.48,;68.04,-10.93,;69.36,-10.15,;70.69,-9.38,;66.7,-10.17,;66.7,-8.63,;65.36,-7.86,;64.02,-8.63,;64.45,-10.08,;63.26,-11.03,;62.11,-10.16,;61.65,-8.82,;62.8,-7.88,;59.91,-8.69,;58.46,-8.17,;58.19,-6.66,;56.74,-6.13,;56.47,-4.62,;55.03,-4.1,;53.84,-5.09,;52.4,-4.56,;54.11,-6.61,;55.56,-7.14,;61.18,-9.6,;61.62,-11.04,;62.4,-8.59,;65.37,-10.94,)| Show InChI InChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)/t21-,22?,24?,25?,27-,28?,32?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517667 (CHEMBL4540382) Show SMILES O[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(52.94,-10.06,;54.12,-9.07,;53.85,-7.55,;55.02,-6.56,;56.48,-7.1,;56.75,-8.6,;55.57,-9.59,;57.65,-6.1,;59.1,-6.62,;60.85,-6.75,;61.3,-8.09,;62.45,-8.96,;60.82,-8.98,;60.37,-7.53,;61.6,-6.52,;63.22,-6.56,;64.55,-5.79,;65.89,-6.56,;65.89,-8.1,;64.56,-8.87,;64.56,-10.41,;63.23,-11.18,;63.23,-12.72,;61.89,-13.49,;60.56,-12.71,;59.23,-13.48,;59.23,-15.02,;60.57,-15.79,;61.9,-15.02,;63.23,-15.79,;63.24,-17.33,;63.24,-18.73,;62,-18.35,;64.49,-18.35,;65.9,-11.18,;67.23,-10.41,;67.23,-8.86,;68.56,-8.08,;69.89,-7.31,;63.64,-8.01,;62,-5.81,)| Show InChI InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)/t18?,20?,21?,23-,24-,26?,29?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517656 (CHEMBL4580751) Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:39:9.10.38,11:10:7.12.13:39,THB:6:7:39:9.10.38,38:10:7:13.14.39,38:14:7:9.11.10,(5.04,-25.6,;6.49,-26.13,;7.67,-25.14,;9.11,-25.66,;9.39,-27.17,;10.83,-27.7,;11.11,-29.21,;12.56,-29.73,;14.3,-29.86,;14.76,-31.2,;15.9,-32.07,;14.27,-32.08,;13.83,-30.64,;15.05,-29.63,;16.67,-29.67,;18.01,-28.9,;19.34,-29.66,;19.35,-31.21,;18.02,-31.98,;18.02,-33.52,;16.68,-34.29,;16.68,-35.83,;15.35,-36.6,;14.02,-35.82,;12.68,-36.59,;12.68,-38.13,;14.02,-38.9,;15.35,-38.13,;16.69,-38.9,;16.69,-40.44,;16.7,-41.84,;15.45,-41.46,;17.95,-41.45,;19.35,-34.29,;20.69,-33.52,;20.68,-31.97,;22.01,-31.19,;23.34,-30.42,;17.1,-31.12,;15.45,-28.92,;8.21,-28.18,;6.76,-27.65,)| Show InChI InChI=1S/C31H39F3N6O2/c32-31(33,34)42-26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)/t19-,20?,22?,23?,25-,27?,30?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517672 (CHEMBL4575526) Show SMILES CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.45,-38.71,;65.45,-37.17,;64.11,-36.4,;62.78,-37.17,;61.44,-36.4,;61.44,-34.86,;62.78,-34.09,;64.1,-34.87,;65.44,-34.1,;65.44,-32.56,;66.77,-31.79,;68.11,-32.56,;69.45,-31.79,;69.44,-30.24,;70.77,-29.46,;72.1,-28.69,;68.11,-29.48,;68.1,-27.94,;66.77,-27.17,;65.43,-27.94,;65.86,-29.39,;64.66,-30.34,;63.51,-29.47,;63.06,-28.13,;64.21,-27.19,;61.31,-28,;59.87,-27.48,;59.59,-25.97,;58.14,-25.45,;57.87,-23.93,;56.43,-23.41,;55.25,-24.4,;53.8,-23.87,;55.52,-25.92,;56.97,-26.45,;62.59,-28.91,;63.03,-30.36,;63.81,-27.9,;66.78,-30.25,)| Show InChI InChI=1S/C30H41N7OS/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,26?,30?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517658 (CHEMBL4524977) Show SMILES CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:32.34,wD:29.30,TLB:37:36:25:23.22.21,THB:37:22:26.36.38:25,21:22:26:38.20.25,21:20:26:23.37.22,27:26:25:23.22.21,(43.48,-43.29,;42.14,-42.53,;42.14,-40.99,;40.8,-40.22,;39.47,-40.99,;38.13,-40.22,;38.13,-38.68,;39.47,-37.91,;40.79,-38.69,;42.13,-37.92,;42.13,-36.38,;43.46,-35.61,;44.8,-36.38,;46.14,-35.61,;46.13,-34.06,;47.46,-33.28,;48.79,-32.51,;44.8,-33.3,;44.79,-31.76,;43.45,-30.99,;42.12,-31.76,;42.55,-33.21,;41.35,-34.16,;40.2,-33.29,;39.75,-31.95,;40.9,-31.01,;38,-31.82,;36.56,-31.3,;36.28,-29.79,;34.83,-29.26,;34.56,-27.75,;33.12,-27.23,;31.94,-28.22,;30.49,-27.69,;32.21,-29.74,;33.66,-30.27,;39.28,-32.73,;39.72,-34.17,;40.5,-31.72,;43.47,-34.07,)| Show InChI InChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20-,21?,23?,24?,26-,27?,31?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517669 (CHEMBL4594002) Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5C(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:38:9.10.37,11:10:7.12.13:38,THB:37:10:7:13.14.38,37:14:7:9.11.10,6:7:38:9.10.37,(29.51,-3.56,;30.95,-4.08,;32.13,-3.1,;33.58,-3.62,;33.85,-5.13,;35.3,-5.65,;35.57,-7.17,;37.02,-7.69,;38.76,-7.82,;39.22,-9.16,;40.36,-10.03,;38.73,-10.04,;38.29,-8.59,;39.51,-7.59,;41.13,-7.62,;42.47,-6.86,;43.8,-7.62,;43.81,-9.16,;42.48,-9.93,;42.48,-11.48,;41.14,-12.25,;41.14,-13.79,;39.81,-14.55,;38.48,-13.78,;37.15,-14.55,;37.14,-16.09,;38.49,-16.86,;39.81,-16.09,;41.16,-16.85,;42.37,-17.55,;41.42,-18.44,;42.66,-16.27,;43.81,-12.25,;45.15,-11.48,;45.14,-9.93,;46.47,-9.15,;47.8,-8.37,;41.56,-9.07,;39.91,-6.88,;32.67,-6.13,;31.22,-5.6,)| Show InChI InChI=1S/C31H39F3N6O/c32-31(33,34)26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)/t19-,20?,22?,23?,25-,27?,30?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517659 (CHEMBL4439095) Show SMILES CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.99,-41.77,;64.65,-41,;63.32,-41.78,;64.65,-39.46,;63.31,-38.7,;61.98,-39.47,;60.64,-38.7,;60.64,-37.16,;61.97,-36.39,;63.3,-37.16,;64.64,-36.4,;64.64,-34.86,;65.97,-34.09,;67.31,-34.86,;68.65,-34.09,;68.64,-32.54,;69.97,-31.76,;71.3,-30.98,;67.3,-31.77,;67.3,-30.23,;65.96,-29.47,;64.63,-30.23,;65.05,-31.68,;63.86,-32.64,;62.71,-31.77,;62.26,-30.43,;63.41,-29.49,;60.51,-30.3,;59.06,-29.78,;58.79,-28.26,;57.34,-27.74,;57.07,-26.23,;55.63,-25.71,;54.45,-26.69,;53,-26.17,;54.72,-28.21,;56.17,-28.74,;61.78,-31.2,;62.23,-32.65,;63.01,-30.2,;65.98,-32.54,)| Show InChI InChI=1S/C32H45N7O2/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)/t21-,22?,24?,25?,27-,28?,32?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225125 (US9328118, 26) Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 Show InChI InChI=1S/C23H25F3N6O/c1-3-32-9-6-15(7-10-32)8-11-33-18-5-4-16(12-17(18)23(24,25)26)20-21-22(31(2)14-28-21)30-19(13-27)29-20/h4-5,12,14-15H,3,6-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225138 (US9328118, 39) Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 Show InChI InChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225225 (US9328118, 158) Show SMILES CN1CCC[C@@H]1C(=O)N1CC[C@H](C1)OCCOc1ncc(cc1C(F)(F)F)-c1nc(nc2n(C)ccc12)C#N |r| Show InChI InChI=1S/C26H28F3N7O3/c1-34-7-3-4-20(34)25(37)36-9-5-17(15-36)38-10-11-39-24-19(26(27,28)29)12-16(14-31-24)22-18-6-8-35(2)23(18)33-21(13-30)32-22/h6,8,12,14,17,20H,3-5,7,9-11,15H2,1-2H3/t17-,20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225209 (US9328118, 141) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCN(CC2)C2CCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C24H26F3N7O/c1-33-14-30-21-20(31-19(12-28)32-22(21)33)16-11-18(24(25,26)27)23(29-13-16)35-10-7-15-5-8-34(9-6-15)17-3-2-4-17/h11,13-15,17H,2-10H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517670 (CHEMBL4529215) Show SMILES O[C@H]1CC[C@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wD:4.7,1.0,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(53.17,-31.45,;54.35,-30.46,;55.8,-30.98,;56.98,-29.99,;56.71,-28.49,;55.26,-27.95,;54.08,-28.94,;57.88,-27.49,;59.33,-28.01,;61.08,-28.14,;61.53,-29.48,;62.68,-30.35,;61.05,-30.36,;60.6,-28.92,;61.83,-27.91,;63.45,-27.95,;64.78,-27.18,;66.12,-27.95,;66.12,-29.49,;64.8,-30.26,;64.79,-31.8,;63.46,-32.57,;63.46,-34.11,;62.12,-34.88,;60.79,-34.1,;59.46,-34.87,;59.46,-36.41,;60.8,-37.18,;62.13,-36.41,;63.46,-37.18,;63.47,-38.72,;63.48,-40.12,;62.23,-39.74,;64.72,-39.73,;66.13,-32.57,;67.47,-31.8,;67.46,-30.25,;68.79,-29.47,;70.12,-28.7,;63.87,-29.4,;62.23,-27.2,)| Show InChI InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)/t18?,20?,21?,23-,24+,26?,29?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225128 (US9328118, 29) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 |r| Show InChI InChI=1S/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225109 (US9328118, 6) Show SMILES CN1CCC[C@@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 |r| Show InChI InChI=1S/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225119 (US9328118, 19) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C21H21F3N6O/c1-30-12-27-19-18(28-17(11-25)29-20(19)30)14-2-3-16(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10,12-13,26H,4-9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469246 (CHEMBL4289707) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCCO |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H31F3N6O2/c27-26(28,29)37-21-4-2-1-3-17(21)13-32-24-33-14-20(12-30)23(35-24)34-15-25-9-16-7-18(10-25)22(31-5-6-36)19(8-16)11-25/h1-4,14,16,18-19,22,31,36H,5-11,13,15H2,(H2,32,33,34,35)/t16-,18-,19+,22-,25-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517664 (CHEMBL4526554) Show SMILES OCCNC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(7.66,-2.96,;8.83,-1.97,;10.28,-2.49,;11.46,-1.5,;12.91,-2.02,;14.65,-2.15,;15.11,-3.49,;16.25,-4.36,;14.62,-4.37,;14.18,-2.92,;15.4,-1.92,;17.02,-1.95,;18.36,-1.19,;19.69,-1.95,;19.7,-3.49,;18.37,-4.26,;18.37,-5.81,;17.03,-6.58,;17.03,-8.12,;15.7,-8.88,;14.37,-8.11,;13.03,-8.88,;13.03,-10.42,;14.37,-11.19,;15.7,-10.42,;17.04,-11.18,;17.04,-12.72,;17.05,-14.13,;15.8,-13.75,;18.3,-13.74,;19.7,-6.58,;21.04,-5.81,;21.03,-4.26,;22.36,-3.48,;23.69,-2.7,;17.45,-3.4,;15.8,-1.21,)| Show InChI InChI=1S/C26H31F3N6O2/c27-26(28,29)37-21-4-2-1-3-17(21)13-32-24-33-14-20(12-30)23(35-24)34-15-25-9-16-7-18(10-25)22(31-5-6-36)19(8-16)11-25/h1-4,14,16,18-19,22,31,36H,5-11,13,15H2,(H2,32,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225156 (US9328118, 72) Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 Show InChI InChI=1S/C24H28F3N8O2/c1-32(2)21(36)14-34-9-6-16(7-10-34)8-11-37-19-5-4-17(12-18(19)24(25,26)27)35-22-23(33(3)15-29-22)30-20(13-28)31-35/h4-5,12,15-16H,6-11,14H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225123 (US9328118, 24) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CCO)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C23H25F3N6O2/c1-31-14-28-21-20(29-19(13-27)30-22(21)31)16-2-3-18(17(12-16)23(24,25)26)34-11-6-15-4-7-32(8-5-15)9-10-33/h2-3,12,14-15,33H,4-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225154 (US9328118, 70) Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1 Show InChI InChI=1S/C27H31F3N6O2/c1-2-35-9-5-18(6-10-35)8-12-38-22-4-3-20(13-21(22)27(28,29)30)24-25-26(34-23(14-31)33-24)36(17-32-25)15-19-7-11-37-16-19/h3-4,13,17-19H,2,5-12,15-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225123 (US9328118, 24) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CCO)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C23H25F3N6O2/c1-31-14-28-21-20(29-19(13-27)30-22(21)31)16-2-3-18(17(12-16)23(24,25)26)34-11-6-15-4-7-32(8-5-15)9-10-33/h2-3,12,14-15,33H,4-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225127 (US9328118, 28) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N7O/c1-30-11-27-17-16(28-15(9-24)29-18(17)30)13-8-14(20(21,22)23)19(26-10-13)31-7-4-12-2-5-25-6-3-12/h8,10-12,25H,2-7H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225139 (US9328118, 40) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 |r| Show InChI InChI=1S/C26H29F3N8O2/c1-35-8-3-4-19(35)25(38)37-9-5-16(6-10-37)7-11-39-24-18(26(27,28)29)12-17(14-31-24)21-22-23(36(2)15-32-22)34-20(13-30)33-21/h12,14-16,19H,3-11H2,1-2H3/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225202 (US9328118, 122) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CC(=O)N3CC[C@H](F)C3)CC2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C27H29F4N7O2/c1-36-16-33-25-24(34-22(13-32)35-26(25)36)18-2-3-21(20(12-18)27(29,30)31)40-11-7-17-4-8-37(9-5-17)15-23(39)38-10-6-19(28)14-38/h2-3,12,16-17,19H,4-11,14-15H2,1H3/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225203 (US9328118, 135) Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1cnc(OCC2CCN(CC2)C(=O)C2CCN(CC(C)(C)O)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C30H36F3N7O3/c1-29(2,42)18-39-10-6-20(7-11-39)28(41)40-12-4-19(5-13-40)17-43-27-23(30(31,32)33)14-21(16-35-27)25-22-8-9-38(3)26(22)37-24(15-34)36-25/h8-9,14,16,19-20,42H,4-7,10-13,17-18H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225185 (US9328118, 105) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1 |r| Show InChI InChI=1S/C31H35F3N6O3/c1-38-10-2-3-25(38)30(41)39-11-6-20(7-12-39)19-43-26-5-4-22(15-24(26)31(32,33)34)28-23-8-13-40(17-21-9-14-42-18-21)29(23)37-27(16-35)36-28/h4-5,8,13,15,20-21,25H,2-3,6-7,9-12,14,17-19H2,1H3/t21?,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.910	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225190 (US9328118, 110) Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CCO)ccc23)C#N)CC1 Show InChI InChI=1S/C25H28F3N5O2/c1-2-32-9-5-17(6-10-32)8-14-35-21-4-3-18(15-20(21)25(26,27)28)23-19-7-11-33(12-13-34)24(19)31-22(16-29)30-23/h3-4,7,11,15,17,34H,2,5-6,8-10,12-14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.910	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225148 (US9328118, 54) Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1 Show InChI InChI=1S/C28H32F3N5O2/c1-2-35-10-5-19(6-11-35)9-14-38-24-4-3-21(15-23(24)28(29,30)31)26-22-7-12-36(17-20-8-13-37-18-20)27(22)34-25(16-32)33-26/h3-4,7,12,15,19-20H,2,5-6,8-11,13-14,17-18H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517662 (CHEMBL4466775) Show SMILES CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.27,-19.5,;65.27,-17.96,;63.93,-17.19,;62.61,-17.96,;61.26,-17.19,;61.26,-15.65,;62.6,-14.88,;63.93,-15.66,;65.26,-14.89,;65.26,-13.35,;66.6,-12.58,;67.93,-13.35,;69.27,-12.58,;69.26,-11.03,;70.59,-10.25,;71.92,-9.48,;67.93,-10.27,;67.92,-8.73,;66.59,-7.96,;65.25,-8.73,;65.68,-10.18,;64.48,-11.13,;63.34,-10.26,;62.88,-8.92,;64.03,-7.98,;61.14,-8.79,;59.69,-8.27,;59.42,-6.76,;57.97,-6.24,;57.7,-4.72,;56.25,-4.2,;55.07,-5.19,;53.62,-4.66,;55.34,-6.71,;56.79,-7.24,;62.41,-9.7,;62.85,-11.15,;63.63,-8.69,;66.6,-11.04,)| Show InChI InChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37)/t20-,21?,23?,24?,26-,28?,31?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225129 (US9328118, 30) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1 |r| Show InChI InChI=1S/C32H37F3N6O3/c1-39-11-2-3-26(39)31(42)40-12-6-21(7-13-40)10-16-44-27-5-4-23(17-25(27)32(33,34)35)29-24-8-14-41(19-22-9-15-43-20-22)30(24)38-28(18-36)37-29/h4-5,8,14,17,21-22,26H,2-3,6-7,9-13,15-16,19-20H2,1H3/t22?,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.970	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517665 (CHEMBL4455647) Show SMILES CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(8.65,-28.79,;10.1,-29.31,;10.38,-30.83,;11.28,-28.32,;12.73,-28.84,;14.47,-28.97,;14.93,-30.31,;16.07,-31.17,;14.44,-31.19,;14,-29.74,;15.22,-28.74,;16.84,-28.77,;18.18,-28,;19.51,-28.77,;19.52,-30.31,;18.19,-31.08,;18.19,-32.63,;16.85,-33.39,;16.85,-34.93,;15.52,-35.7,;14.19,-34.93,;12.85,-35.69,;12.85,-37.24,;14.2,-38.01,;15.52,-37.23,;16.86,-38,;16.86,-39.54,;16.87,-40.95,;15.62,-40.57,;18.12,-40.56,;19.52,-33.4,;20.86,-32.62,;20.85,-31.07,;22.18,-30.3,;23.51,-29.52,;17.27,-30.22,;15.62,-28.03,)| Show InChI InChI=1S/C27H33F3N6O/c1-16(2)35-23-19-7-17-8-20(23)11-26(9-17,10-19)15-34-24-21(12-31)14-33-25(36-24)32-13-18-5-3-4-6-22(18)37-27(28,29)30/h3-6,14,16-17,19-20,23,35H,7-11,13,15H2,1-2H3,(H2,32,33,34,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517671 (CHEMBL4545726) Show SMILES FC(F)(F)Oc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC2CCOCC2)C(C4)C3)n1 |TLB:37:36:27:25.24.23,THB:29:28:27:25.24.23,37:24:28.36.38:27,23:24:28:38.22.27,23:22:28:25.37.24,(38.25,-40.27,;38.24,-38.86,;37,-39.89,;39.5,-39.88,;38.24,-37.32,;36.9,-36.56,;35.58,-37.33,;34.23,-36.56,;34.23,-35.02,;35.57,-34.25,;36.9,-35.02,;38.23,-34.26,;38.23,-32.72,;39.57,-31.95,;40.9,-32.72,;42.24,-31.95,;42.24,-30.39,;43.56,-29.62,;44.89,-28.84,;40.9,-29.63,;40.9,-28.09,;39.56,-27.32,;38.22,-28.09,;38.65,-29.54,;37.45,-30.5,;36.31,-29.63,;35.85,-28.29,;37,-27.35,;34.11,-28.16,;32.66,-27.64,;31.48,-28.63,;30.04,-28.1,;28.86,-29.09,;29.13,-30.61,;30.58,-31.13,;31.76,-30.14,;35.38,-29.06,;35.82,-30.51,;36.6,-28.06,;39.57,-30.4,)| Show InChI InChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-4-2-1-3-19(24)15-34-27-35-16-22(14-33)26(38-27)36-17-28-11-18-9-20(12-28)25(21(10-18)13-28)37-23-5-7-39-8-6-23/h1-4,16,18,20-21,23,25,37H,5-13,15,17H2,(H2,34,35,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225205 (US9328118, 137) Show SMILES CN1CCC[C@@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 |r| Show InChI InChI=1S/C26H29F3N8O2/c1-35-8-3-4-19(35)25(38)37-9-5-16(6-10-37)7-11-39-24-18(26(27,28)29)12-17(14-31-24)21-22-23(36(2)15-32-22)34-20(13-30)33-21/h12,14-16,19H,3-11H2,1-2H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225200 (US9328118, 120) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CC(=O)N3CCC(CC3)C#N)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C29H31F3N8O2/c1-38-18-35-27-26(36-24(16-34)37-28(27)38)21-2-3-23(22(14-21)29(30,31)32)42-13-8-19-4-9-39(10-5-19)17-25(41)40-11-6-20(15-33)7-12-40/h2-3,14,18-20H,4-13,17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225138 (US9328118, 39) Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 Show InChI InChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225213 (US9328118, 145) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCN(CC2)C(CF)CF)c(c1)C(F)(F)F Show InChI InChI=1S/C23H24F5N7O/c1-34-13-31-20-19(32-18(11-29)33-21(20)34)15-8-17(23(26,27)28)22(30-12-15)36-7-4-14-2-5-35(6-3-14)16(9-24)10-25/h8,12-14,16H,2-7,9-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225107 (US9328118, 3) Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1 Show InChI InChI=1S/C26H29F3N6O2/c1-33(2)23(36)16-35-11-6-17(7-12-35)9-13-37-21-5-4-18(14-20(21)26(27,28)29)24-19-8-10-34(3)25(19)32-22(15-30)31-24/h4-5,8,10,14,17H,6-7,9,11-13,16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225121 (US9328118, 21) Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CCO)ccc23)C#N)CC1 Show InChI InChI=1S/C27H31F3N6O3/c1-34(2)24(38)17-35-9-5-18(6-10-35)8-14-39-22-4-3-19(15-21(22)27(28,29)30)25-20-7-11-36(12-13-37)26(20)33-23(16-31)32-25/h3-4,7,11,15,18,37H,5-6,8-10,12-14,17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225140 (US9328118, 41) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1 |r| Show InChI InChI=1S/C27H30F3N7O2/c1-35-9-3-4-21(35)26(38)37-11-5-17(6-12-37)8-13-39-25-20(27(28,29)30)14-18(16-32-25)23-19-7-10-36(2)24(19)34-22(15-31)33-23/h7,10,14,16-17,21H,3-6,8-9,11-13H2,1-2H3/t21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225125 (US9328118, 26) Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1 Show InChI InChI=1S/C23H25F3N6O/c1-3-32-9-6-15(7-10-32)8-11-33-18-5-4-16(12-17(18)23(24,25)26)20-21-22(31(2)14-28-21)30-19(13-27)29-20/h4-5,12,14-15H,3,6-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225106 (US9328118, 2) Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C22H22F3N5O/c1-30-10-6-16-20(28-19(13-26)29-21(16)30)15-2-3-18(17(12-15)22(23,24)25)31-11-7-14-4-8-27-9-5-14/h2-3,6,10,12,14,27H,4-5,7-9,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469242 (CHEMBL4283768) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14-,16-,17+,20-,23-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225155 (US9328118, 71) Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1 Show InChI InChI=1S/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM225126 (US9328118, 27) Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1 Show InChI InChI=1S/C23H25F3N6O/c1-3-32-9-4-15(5-10-32)7-11-33-22-18(23(24,25)26)12-16(14-28-22)20-17-6-8-31(2)21(17)30-19(13-27)29-20/h6,8,12,14-15H,3-5,7,9-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1× 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225168 (US9328118, 84) Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1ccc(OCCC2CCNC2)c(c1)C(F)(F)F Show InChI InChI=1S/C21H20F3N5O/c1-29-8-5-15-19(27-18(11-25)28-20(15)29)14-2-3-17(16(10-14)21(22,23)24)30-9-6-13-4-7-26-12-13/h2-3,5,8,10,13,26H,4,6-7,9,12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225163 (US9328118, 79) Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1 |r| Show InChI InChI=1S/C30H35F3N8O3/c1-39-8-2-3-23(39)29(42)40-9-4-19(5-10-40)7-12-44-28-22(30(31,32)33)13-21(15-35-28)25-26-27(38-24(14-34)37-25)41(18-36-26)16-20-6-11-43-17-20/h13,15,18-20,23H,2-12,16-17H2,1H3/t20?,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50517661 (CHEMBL4464921) Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:35:9.10.34,11:10:7.12.13:35,THB:34:10:7:13.14.35,34:14:7:9.11.10,6:7:35:9.10.34,(30.15,-25.06,;31.6,-25.59,;32.78,-24.6,;34.22,-25.12,;34.49,-26.64,;35.94,-27.16,;36.21,-28.67,;37.66,-29.2,;39.41,-29.32,;39.86,-30.66,;41.01,-31.53,;39.38,-31.55,;38.93,-30.1,;40.16,-29.09,;41.78,-29.13,;43.11,-28.36,;44.45,-29.13,;44.45,-30.67,;43.13,-31.44,;43.12,-32.98,;41.79,-33.75,;41.79,-35.29,;40.45,-36.06,;39.12,-35.28,;37.79,-36.05,;37.79,-37.59,;39.13,-38.36,;40.46,-37.59,;41.79,-38.36,;44.46,-33.75,;45.8,-32.98,;45.79,-31.43,;47.12,-30.65,;48.45,-29.88,;42.2,-30.58,;40.56,-28.38,;33.32,-27.64,;31.87,-27.11,)| Show InChI InChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,27?,30?	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay				Bioorg Med Chem 27: 790-799 (2019) Article DOI: 10.1016/j.bmc.2019.01.019 BindingDB Entry DOI: 10.7270/Q2154MFF
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225127 (US9328118, 28) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N7O/c1-30-11-27-17-16(28-15(9-24)29-18(17)30)13-8-14(20(21,22)23)19(26-10-13)31-7-4-12-2-5-25-6-3-12/h8,10-12,25H,2-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM225210 (US9328118, 142) Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCN3CCCC3C2)c(c1)C(F)(F)F Show InChI InChI=1S/C23H24F3N7O/c1-32-13-29-20-19(30-18(11-27)31-21(20)32)15-10-17(23(24,25)26)22(28-12-15)34-8-5-14-4-7-33-6-2-3-16(33)9-14/h10,12-14,16H,2-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added to a 96-well plate so as to be 20 ng/well. Next, 10-fold dilution of the test comp...				US Patent US9328118 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2VBT
					More data for this Ligand-Target Pair

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