Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50007592   

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 B (Homo sapiens (Human))	BDBM50510762 (CHEMBL4442025) Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccccc1)C(=O)N(C)N(C)C#N Show InChI InChI=1S/C28H30N4O2/c1-20(2)18-26(28(34)32(4)31(3)19-29)30-27(33)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50510761 (CHEMBL4440655) Show SMILES CC(C)CC(NC(=O)c1ccc(Br)cc1)C(=O)N(C)N(C)C#N Show InChI InChI=1S/C16H21BrN4O2/c1-11(2)9-14(16(23)21(4)20(3)10-18)19-15(22)12-5-7-13(17)8-6-12/h5-8,11,14H,9H2,1-4H3,(H,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50510759 (CHEMBL4459206) Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccncc1)C(=O)N(C)N(C)C#N Show InChI InChI=1S/C21H25N5O2/c1-15(2)12-19(21(28)26(4)25(3)14-22)24-20(27)18-7-5-6-17(13-18)16-8-10-23-11-9-16/h5-11,13,15,19H,12H2,1-4H3,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50081423 (2-{(R)-3-[(R)-3-((S)-2-Benzyloxycarbonylamino-3-ph...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C35H39N3O7/c39-31(36-30(34(42)43)22-25-13-6-2-7-14-25)20-19-27-17-10-18-28(32(27)40)37-33(41)29(21-24-11-4-1-5-12-24)38-35(44)45-23-26-15-8-3-9-16-26/h1-9,11-16,27-30H,10,17-23H2,(H,36,39)(H,37,41)(H,38,44)(H,42,43)/t27-,28-,29+,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of cathepsin B (unknown origin) using p-nitroanilide as substrate by UV spectroscopic method				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107633 (3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...) Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1 Show InChI InChI=1S/C35H33N3O5/c1-24-10-8-11-25(18-24)20-31(38-34(40)32(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33(39)37-30(21-36)23-43-22-26-12-9-17-29(19-26)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) Show SMILES [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O)C(=O)NCCC |r| Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of cathepsin B (unknown origin) assessed as reduction in 7-amino-4-methylcoumarin formation using Z-Arg-Arg-MCA as substrate preincubated ...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Homo sapiens (Human))	BDBM16508 ((2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...) Show SMILES [H][C@@]1(O[C@]1([H])C(=O)OCC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of cathepsin B (unknown origin) assessed as reduction in 7-amino-4-methylcoumarin formation using Z-Arg-Arg-MCA as substrate preincubated ...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107629 (3-[2-Cyano-2-(2-pentanoylamino-3-m-tolyl-propionyl...) Show SMILES CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@@H](COCc1cccc(c1)C(O)=O)C#N Show InChI InChI=1S/C26H31N3O5/c1-3-4-11-24(30)29-23(14-19-8-5-7-18(2)12-19)25(31)28-22(15-27)17-34-16-20-9-6-10-21(13-20)26(32)33/h5-10,12-13,22-23H,3-4,11,14,16-17H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23+/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
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107639 (3-{2-[2-(4-Chloro-2-fluoro-benzoylamino)-3-m-tolyl...) Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1 Show InChI InChI=1S/C28H25ClFN3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/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
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107620 (3-[2-(2-Benzoylamino-3-m-tolyl-propionylamino)-2-c...) Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1 Show InChI InChI=1S/C28H27N3O5/c1-19-7-5-8-20(13-19)15-25(31-26(32)22-10-3-2-4-11-22)27(33)30-24(16-29)18-36-17-21-9-6-12-23(14-21)28(34)35/h2-14,24-25H,15,17-18H2,1H3,(H,30,33)(H,31,32)(H,34,35)/t24-,25+/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
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107626 (3-{(R)-2-Cyano-2-[(S)-2-(2,4-difluoro-benzoylamino...) Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1 Show InChI InChI=1S/C28H25F2N3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/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
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50510758 (CHEMBL4582255) Show SMILES Cc1ccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)cc1C |r| Show InChI InChI=1S/C27H27N3O2/c1-19-13-14-21(17-20(19)2)18-24(26(31)29-16-15-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,24-25H,16,18H2,1-2H3,(H,29,31)(H,30,32)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50510760 (CHEMBL4590300) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](\C=C\S(=O)(=O)c1ccccc1)c1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C36H38N4O4S/c1-39-22-24-40(25-23-39)36(42)38-34(27-28-11-5-2-6-12-28)35(41)37-33(21-26-45(43,44)32-15-9-4-10-16-32)31-19-17-30(18-20-31)29-13-7-3-8-14-29/h2-21,26,33-34H,22-25,27H2,1H3,(H,37,41)(H,38,42)/b26-21+/t33-,34+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 30 ...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50107622 (CHEMBL342145 | N-Cyanomethyl-2-diphenylacetylamino...) Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C25H23N3O2/c26-16-17-27-24(29)22(18-19-10-4-1-5-11-19)28-25(30)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,17-18H2,(H,27,29)(H,28,30)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	496	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM20096 (CHEMBL344174 | benzyl N-[(1S)-1-[(cyanomethyl)carb...) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC#N)OCc1ccccc1 |r| Show InChI InChI=1S/C19H19N3O3/c20-11-12-21-18(23)17(13-15-7-3-1-4-8-15)22-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)(H,22,24)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluo...				Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 BindingDB Entry DOI: 10.7270/Q21G0QK2
					More data for this Ligand-Target Pair