Compile Data Set for Download or QSAR

Found 1083 hits with Last Name = 'kerns' and Initial = 'jk'   

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
Cathepsin S (Homo sapiens (Human))	BDBM50349203 (CHEMBL1807698) Show SMILES CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)| Show InChI InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1	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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349197 (CHEMBL1807647) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H34N4O6S/c1-18-12-13-20(22(31)17-30(18)37(34,35)24-11-5-6-14-27-24)28-25(32)21(16-19-8-3-2-4-9-19)29-26(33)23-10-7-15-36-23/h5-7,10-11,14-15,18-21H,2-4,8-9,12-13,16-17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1	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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349198 (CHEMBL1807649) Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,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	0.530	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349205 (CHEMBL1807700) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1	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	0.580	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349196 (CHEMBL1807646) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/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	0.760	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50349198 (CHEMBL1807649) Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,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	1	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349203 (CHEMBL1807698) Show SMILES CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)| Show InChI InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349197 (CHEMBL1807647) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H34N4O6S/c1-18-12-13-20(22(31)17-30(18)37(34,35)24-11-5-6-14-27-24)28-25(32)21(16-19-8-3-2-4-9-19)29-26(33)23-10-7-15-36-23/h5-7,10-11,14-15,18-21H,2-4,8-9,12-13,16-17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1	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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349204 (CHEMBL1807699) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C28H38N4O6S/c1-19-9-10-21(23(33)18-32(19)39(36,37)25-8-4-5-15-29-25)30-26(34)22(31-27(35)24-7-6-16-38-24)17-20-11-13-28(2,3)14-12-20/h4-8,15-16,19-22H,9-14,17-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,21+,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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349199 (CHEMBL1807650) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1	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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349207 (CHEMBL1807703) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1C(=O)c1ccccn1 |r| Show InChI InChI=1S/C28H36N4O5/c1-19-11-12-20(23(33)18-32(19)27(36)21-9-4-7-15-29-21)30-25(34)22(17-28(2)13-5-3-6-14-28)31-26(35)24-10-8-16-37-24/h4,7-10,15-16,19-20,22H,3,5-6,11-14,17-18H2,1-2H3,(H,30,34)(H,31,35)/t19-,20+,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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349206 (CHEMBL1807702) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C29H43N5O6S/c1-20-7-8-22(24(35)19-34(20)41(38,39)25-6-4-5-13-30-25)31-26(36)23(32-27(37)33-14-16-40-17-15-33)18-29-11-9-21(10-12-29)28(29,2)3/h4-6,13,20-23H,7-12,14-19H2,1-3H3,(H,31,36)(H,32,37)/t20-,21?,22+,23+,29?/m1/s1	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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349202 (CHEMBL1807697) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H34N4O6S/c1-18-11-13-20(22(31)17-30(18)37(34,35)24-10-4-5-15-27-24)28-25(32)21(14-12-19-7-2-3-8-19)29-26(33)23-9-6-16-36-23/h4-6,9-10,15-16,18-21H,2-3,7-8,11-14,17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1	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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349198 (CHEMBL1807649) Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,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	2.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349195 (CHEMBL1807645) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10| Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1	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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50349199 (CHEMBL1807650) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1	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	4.70	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349196 (CHEMBL1807646) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50349195 (CHEMBL1807645) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10| Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1	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	4.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507365 (CHEMBL4522601) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCN(CC1)S(=O)(=O)CCCN1CCCCCC1)-c1ccccc1 Show InChI InChI=1S/C29H38N4O3S/c30-29(34)26-20-24(22-9-4-3-5-10-22)19-25-27(21-31-28(25)26)23-11-16-33(17-12-23)37(35,36)18-8-15-32-13-6-1-2-7-14-32/h3-5,9-10,19-21,23,31H,1-2,6-8,11-18H2,(H2,30,34)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507345 (CHEMBL4457925) Show SMILES NCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O Show InChI InChI=1S/C22H26N4O3S/c23-8-11-30(28,29)26-9-6-16(7-10-26)20-14-25-21-18(20)12-17(13-19(21)22(24)27)15-4-2-1-3-5-15/h1-5,12-14,16,25H,6-11,23H2,(H2,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507355 (CHEMBL4565091) Show SMILES CC1(C)C[C@@H](CCS1(=O)=O)c1c[nH]c2c(cc(cc12)-c1ccc(F)cc1)C(N)=O |r| Show InChI InChI=1S/C22H23FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507357 (CHEMBL4462412) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCN(CC1)S(=O)(=O)CCCN1CCCCC1)-c1ccccc1 Show InChI InChI=1S/C28H36N4O3S/c29-28(33)25-19-23(21-8-3-1-4-9-21)18-24-26(20-30-27(24)25)22-10-15-32(16-11-22)36(34,35)17-7-14-31-12-5-2-6-13-31/h1,3-4,8-9,18-20,22,30H,2,5-7,10-17H2,(H2,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507362 (CHEMBL4473469) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCN(CC1)S(=O)(=O)CCN1CCOCC1)-c1ccccc1 Show InChI InChI=1S/C26H32N4O4S/c27-26(31)23-17-21(19-4-2-1-3-5-19)16-22-24(18-28-25(22)23)20-6-8-30(9-7-20)35(32,33)15-12-29-10-13-34-14-11-29/h1-5,16-18,20,28H,6-15H2,(H2,27,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507354 (CHEMBL4577079) Show SMILES CC1(C)CC(CCS1(=O)=O)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O Show InChI InChI=1S/C22H24N2O3S/c1-22(2)12-15(8-9-28(22,26)27)19-13-24-20-17(19)10-16(11-18(20)21(23)25)14-6-4-3-5-7-14/h3-7,10-11,13,15,24H,8-9,12H2,1-2H3,(H2,23,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50418169 (CHEMBL1761516) Show SMILES CCc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1 Show InChI InChI=1S/C14H15N3O2S/c1-2-8-3-5-9(6-4-8)11-7-10(12(15)18)13(20-11)17-14(16)19/h3-7H,2H2,1H3,(H2,15,18)(H3,16,17,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.94	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of IKK-beta				Bioorg Med Chem Lett 21: 2255-8 (2011) Article DOI: 10.1016/j.bmcl.2011.02.107 BindingDB Entry DOI: 10.7270/Q2GF0VS3
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50349195 (CHEMBL1807645) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10| Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1	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	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507356 (CHEMBL4436805) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCN(CC1)S(=O)(=O)CCCN1CCCC1)-c1ccccc1 Show InChI InChI=1S/C27H34N4O3S/c28-27(32)24-18-22(20-7-2-1-3-8-20)17-23-25(19-29-26(23)24)21-9-14-31(15-10-21)35(33,34)16-6-13-30-11-4-5-12-30/h1-3,7-8,17-19,21,29H,4-6,9-16H2,(H2,28,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304732 (3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...) Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C27H29N5O6S/c1-16-7-8-18(21(13-25(33)34)19-11-22-26(23(12-19)37-4)31(3)30-29-22)10-20(16)15-32-14-17(2)38-27-24(39(32,35)36)6-5-9-28-27/h5-12,17,21H,13-15H2,1-4H3,(H,33,34)/t17-,21?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507359 (CHEMBL4529539) Show SMILES CN(C)CCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O Show InChI InChI=1S/C24H30N4O3S/c1-27(2)12-13-32(30,31)28-10-8-18(9-11-28)22-16-26-23-20(22)14-19(15-21(23)24(25)29)17-6-4-3-5-7-17/h3-7,14-16,18,26H,8-13H2,1-2H3,(H2,25,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM304727 (3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...) Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...				J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 BindingDB Entry DOI: 10.7270/Q2PK0KKB
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304755 (3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyri...) Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc2O1 |r| Show InChI InChI=1S/C29H33N5O5S/c1-5-22-17-33(40(37,38)26-8-7-13-30-29(26)39-22)16-21-14-20(10-9-18(21)3)24(15-27(35)36)23-11-12-25-28(19(23)4)31-32-34(25)6-2/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,35,36)/t22-,24?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304887 (3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benz...) Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CCc2cn(CC)nn2)C(C)C(O)=O)S(=O)(=O)c2ccccc2O1 |r,w:14.14,23.25| Show InChI InChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304734 ((R)-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl...) Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)[C@@H](CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1 |r| Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304736 (3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...) Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc2O1 Show InChI InChI=1S/C28H31N5O5S/c1-5-21-16-33(39(36,37)25-7-6-12-29-28(25)38-21)15-20-13-19(9-8-17(20)2)23(14-26(34)35)22-10-11-24-27(18(22)3)30-31-32(24)4/h6-13,21,23H,5,14-16H2,1-4H3,(H,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304737 (3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...) Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1 Show InChI InChI=1S/C29H32N4O6S/c1-5-22-17-33(40(36,37)27-9-7-6-8-25(27)39-22)16-21-12-19(11-10-18(21)2)23(15-28(34)35)20-13-24-29(26(14-20)38-4)32(3)31-30-24/h6-14,22-23H,5,15-17H2,1-4H3,(H,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304738 (3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyrido[2...) Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2cccnc2O1 Show InChI InChI=1S/C28H31N5O6S/c1-5-21-16-33(40(36,37)25-7-6-10-29-28(25)39-21)15-20-11-18(9-8-17(20)2)22(14-26(34)35)19-12-23-27(24(13-19)38-4)32(3)31-30-23/h6-13,21-22H,5,14-16H2,1-4H3,(H,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304740 (3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...) Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc12 Show InChI InChI=1S/C28H32N6O4S/c1-5-33-13-14-34(39(37,38)25-7-6-12-29-28(25)33)17-21-15-20(9-8-18(21)2)23(16-26(35)36)22-10-11-24-27(19(22)3)30-31-32(24)4/h6-12,15,23H,5,13-14,16-17H2,1-4H3,(H,35,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50349208 (CHEMBL1807704) Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)C(=O)c1ccccn1 |r| Show InChI InChI=1S/C24H30N4O5/c1-15(2)13-19(27-23(31)21-8-6-12-33-21)22(30)26-17-10-9-16(3)28(14-20(17)29)24(32)18-7-4-5-11-25-18/h4-8,11-12,15-17,19H,9-10,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-,17+,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	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507364 (CHEMBL4590548) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCS(=O)(=O)CC1)-c1ccccc1 Show InChI InChI=1S/C20H20N2O3S/c21-20(23)17-11-15(13-4-2-1-3-5-13)10-16-18(12-22-19(16)17)14-6-8-26(24,25)9-7-14/h1-5,10-12,14,22H,6-9H2,(H2,21,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304730 (3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...) Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc12 Show InChI InChI=1S/C29H33N5O4S/c1-5-33-14-15-34(39(37,38)27-9-7-6-8-25(27)33)18-22-16-21(11-10-19(22)2)24(17-28(35)36)23-12-13-26-29(20(23)3)30-31-32(26)4/h6-13,16,24H,5,14-15,17-18H2,1-4H3,(H,35,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349208 (CHEMBL1807704) Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)C(=O)c1ccccn1 |r| Show InChI InChI=1S/C24H30N4O5/c1-15(2)13-19(27-23(31)21-8-6-12-33-21)22(30)26-17-10-9-16(3)28(14-20(17)29)24(32)18-7-4-5-11-25-18/h4-8,11-12,15-17,19H,9-10,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-,17+,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	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304725 (3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...) Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1 |r| Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 [321-609] (Homo sapiens (Human))	BDBM304727 (3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...) Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349202 (CHEMBL1807697) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H34N4O6S/c1-18-11-13-20(22(31)17-30(18)37(34,35)24-10-4-5-15-27-24)28-25(32)21(14-12-19-7-2-3-8-19)29-26(33)23-9-6-16-36-23/h4-6,9-10,15-16,18-21H,2-3,7-8,11-14,17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1	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	10.7	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349205 (CHEMBL1807700) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1	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	10.8	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50349210 (CHEMBL1807651) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H34N4O6S/c1-18-10-11-19(21(31)17-30(18)37(34,35)23-9-3-6-14-27-23)28-24(32)20(16-26(2)12-4-5-13-26)29-25(33)22-8-7-15-36-22/h3,6-9,14-15,18-20H,4-5,10-13,16-17H2,1-2H3,(H,28,32)(H,29,33)/t18-,19+,20+/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	11.2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50349199 (CHEMBL1807650) Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50418165 (CHEMBL1761512) Show SMILES CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O Show InChI InChI=1S/C23H27N3O3S/c1-2-12-30(28,29)26-10-8-17(9-11-26)21-15-25-22-19(21)13-18(14-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,13-15,17,25H,2,8-12H2,1H3,(H2,24,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of IKK-beta				Bioorg Med Chem Lett 21: 2255-8 (2011) Article DOI: 10.1016/j.bmcl.2011.02.107 BindingDB Entry DOI: 10.7270/Q2GF0VS3
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50507353 (CHEMBL4564744) Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCS(=O)(=O)CC1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H19FN2O3S/c21-15-3-1-12(2-4-15)14-9-16-18(13-5-7-27(25,26)8-6-13)11-23-19(16)17(10-14)20(22)24/h1-4,9-11,13,23H,5-8H2,(H2,22,24)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha subst...				ACS Med Chem Lett 9: 1164-1169 (2018) Article DOI: 10.1021/acsmedchemlett.8b00291 BindingDB Entry DOI: 10.7270/Q24F1V1H
					More data for this Ligand-Target Pair

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