Compile Data Set for Download or QSAR

Found 504 hits with Last Name = 'shirakami' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50611758 (CHEMBL5273533) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50611755 (CHEMBL5281283) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50611757 (CHEMBL5284762) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50533691 (CHEMBL4466236) Show SMILES Cc1nccc(Nc2cc(N[C@@H]3CCN(C[C@@H]3F)c3ccc(cn3)C#N)c(cn2)C(N)=O)n1 |r| Show InChI InChI=1S/C22H22FN9O/c1-13-26-6-4-19(29-13)31-20-8-18(15(11-27-20)22(25)33)30-17-5-7-32(12-16(17)23)21-3-2-14(9-24)10-28-21/h2-4,6,8,10-11,16-17H,5,7,12H2,1H3,(H2,25,33)(H2,26,27,29,30,31)/t16-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50095952 (CHEMBL3593777) Show SMILES NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(C[C@@H]1F)c1ccc(cn1)C#N |r| Show InChI InChI=1S/C15H23N5O5/c1-2-4-24-5-3-9-18-13(16)10-14(19-9)20(7-17-10)15-12(23)11(22)8(6-21)25-15/h7-8,11-12,15,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,11+,12+,15?/m1/s1	PDB 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50611755 (CHEMBL5281283) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50611757 (CHEMBL5284762) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50095952 (CHEMBL3593777) Show SMILES NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(C[C@@H]1F)c1ccc(cn1)C#N |r| Show InChI InChI=1S/C15H23N5O5/c1-2-4-24-5-3-9-18-13(16)10-14(19-9)20(7-17-10)15-12(23)11(22)8(6-21)25-15/h7-8,11-12,15,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,11+,12+,15?/m1/s1	PDB 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method				Bioorg Med Chem 23: 4871-83 (2015) Article DOI: 10.1016/j.bmc.2015.05.034 BindingDB Entry DOI: 10.7270/Q2DZ0B21
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533681 (CHEMBL4591633) Show SMILES Cc1nccc(Nc2cc(NC3CCN(CC3)c3ccc(cn3)C#N)c(cn2)C(N)=O)n1 Show InChI InChI=1S/C22H23N9O/c1-14-25-7-4-19(28-14)30-20-10-18(17(13-26-20)22(24)32)29-16-5-8-31(9-6-16)21-3-2-15(11-23)12-27-21/h2-4,7,10,12-13,16H,5-6,8-9H2,1H3,(H2,24,32)(H2,25,26,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50611758 (CHEMBL5273533) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533691 (CHEMBL4466236) Show SMILES Cc1nccc(Nc2cc(N[C@@H]3CCN(C[C@@H]3F)c3ccc(cn3)C#N)c(cn2)C(N)=O)n1 |r| Show InChI InChI=1S/C22H22FN9O/c1-13-26-6-4-19(29-13)31-20-8-18(15(11-27-20)22(25)33)30-17-5-7-32(12-16(17)23)21-3-2-14(9-24)10-28-21/h2-4,6,8,10-11,16-17H,5,7,12H2,1H3,(H2,25,33)(H2,26,27,29,30,31)/t16-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50611757 (CHEMBL5284762) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50463838 (CHEMBL4238926) Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...				Bioorg Med Chem 26: 4971-4983 (2018) Article DOI: 10.1016/j.bmc.2018.08.005 BindingDB Entry DOI: 10.7270/Q2Z89G3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50611755 (CHEMBL5281283) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50611755 (CHEMBL5281283) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533680 (CHEMBL4455068) Show SMILES NC(=O)c1cnc(Nc2ccccn2)cc1NC1CCN(CC1)c1ccc(cn1)C#N Show InChI InChI=1S/C22H22N8O/c23-12-15-4-5-21(27-13-15)30-9-6-16(7-10-30)28-18-11-20(26-14-17(18)22(24)31)29-19-3-1-2-8-25-19/h1-5,8,11,13-14,16H,6-7,9-10H2,(H2,24,31)(H2,25,26,28,29)	PDB 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 human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463838 (CHEMBL4238926) Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B...				Bioorg Med Chem 26: 4971-4983 (2018) Article DOI: 10.1016/j.bmc.2018.08.005 BindingDB Entry DOI: 10.7270/Q2Z89G3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533687 (CHEMBL4463043) Show SMILES NC(=O)c1cnc(Nc2ccncn2)cc1NC1CCN(CC1)c1ccc(cn1)C#N Show InChI InChI=1S/C21H21N9O/c22-10-14-1-2-20(26-11-14)30-7-4-15(5-8-30)28-17-9-19(25-12-16(17)21(23)31)29-18-3-6-24-13-27-18/h1-3,6,9,11-13,15H,4-5,7-8H2,(H2,23,31)(H2,24,25,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50463842 (CHEMBL4246788) Show SMILES COC12CC3CC(C1)C(Nc1c(cnc4[nH]ccc14)C(N)=O)C(C3)C2 |TLB:5:4:24:7.6.8,5:6:3.4.23:24,THB:8:6:3:23.22.24,8:22:3:7.5.6,9:8:3.4.23:24,(18.96,-21.75,;18.96,-23.29,;20.3,-24.06,;19.11,-25.34,;20.61,-24.93,;22.03,-25.48,;23.04,-24.2,;21.63,-24.54,;23.06,-22.66,;24.34,-21.81,;24.34,-20.27,;25.68,-19.49,;25.67,-17.94,;24.33,-17.18,;23,-17.96,;21.53,-17.49,;20.63,-18.74,;21.54,-19.98,;23,-19.5,;27.01,-20.26,;28.34,-19.49,;27.01,-21.8,;21.64,-22.09,;20.6,-23.33,;20.3,-22.56,)| Show InChI InChI=1S/C19H24N4O2/c1-25-19-6-10-4-11(7-19)15(12(5-10)8-19)23-16-13-2-3-21-18(13)22-9-14(16)17(20)24/h2-3,9-12,15H,4-8H2,1H3,(H2,20,24)(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.630	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...				Bioorg Med Chem 26: 4971-4983 (2018) Article DOI: 10.1016/j.bmc.2018.08.005 BindingDB Entry DOI: 10.7270/Q2Z89G3M
					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
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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50463838 (CHEMBL4238926) Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.710	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...				Bioorg Med Chem 26: 4971-4983 (2018) Article DOI: 10.1016/j.bmc.2018.08.005 BindingDB Entry DOI: 10.7270/Q2Z89G3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533683 (CHEMBL4454640) Show SMILES NC(=O)c1cnc(Nc2cnccn2)cc1NC1CCN(CC1)c1ccc(cn1)C#N Show InChI InChI=1S/C21H21N9O/c22-10-14-1-2-20(27-11-14)30-7-3-15(4-8-30)28-17-9-18(26-12-16(17)21(23)31)29-19-13-24-5-6-25-19/h1-2,5-6,9,11-13,15H,3-4,7-8H2,(H2,23,31)(H2,25,26,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.720	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50095950 (CHEMBL3593779) Show SMILES C[C@H]1CN(CC[C@H]1Nc1c(cnc2[nH]ccc12)C(N)=O)c1ccc(cn1)C#N |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method				Bioorg Med Chem 23: 4871-83 (2015) Article DOI: 10.1016/j.bmc.2015.05.034 BindingDB Entry DOI: 10.7270/Q2DZ0B21
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method				Bioorg Med Chem 23: 4846-59 (2015) Article DOI: 10.1016/j.bmc.2015.05.028 BindingDB Entry DOI: 10.7270/Q2SX6G04
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533682 (CHEMBL4463436) Show SMILES Cc1nccc(Nc2cc(NC3CCN(CC3)c3ccc(cc3)C#N)c(cn2)C(N)=O)n1 Show InChI InChI=1S/C23H24N8O/c1-15-26-9-6-21(28-15)30-22-12-20(19(14-27-22)23(25)32)29-17-7-10-31(11-8-17)18-4-2-16(13-24)3-5-18/h2-6,9,12,14,17H,7-8,10-11H2,1H3,(H2,25,32)(H2,26,27,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					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))	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))	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))	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
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
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50533686 (CHEMBL4470355) Show SMILES Cc1cncc(Nc2cc(NC3CCN(CC3)c3ccc(cn3)C#N)c(cn2)C(N)=O)n1 Show InChI InChI=1S/C22H23N9O/c1-14-10-25-13-20(28-14)30-19-8-18(17(12-26-19)22(24)32)29-16-4-6-31(7-5-16)21-3-2-15(9-23)11-27-21/h2-3,8,10-13,16H,4-7H2,1H3,(H2,24,32)(H2,26,28,29,30)	PDB 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 human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA				Bioorg Med Chem 24: 4711-4722 (2016) Article DOI: 10.1016/j.bmc.2016.08.007 BindingDB Entry DOI: 10.7270/Q2RJ4NZW
					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 (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 (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))	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 (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

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