Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Cathepsin B' and Ligand = 'BDBM16509'   

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))	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))	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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of cathepsin B in human SH-SY5Y cells using RR-AMC as substrate by fluorescence microplate reader assay				Citation and Details Article DOI: 10.1016/j.ejmech.2016.06.008 BindingDB Entry DOI: 10.7270/Q2736VMH
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated fo...				Citation and Details Article DOI: 10.1016/j.ejmech.2016.06.008 BindingDB Entry DOI: 10.7270/Q2736VMH
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	4.40	n/a	n/a	n/a	n/a	5.5	37
Ewha Womans University, Seoul 120-750, Republic of Korea.					Assay Description Inhibition of cathepsin B was assayed in reaction buffer (50 mM NaOAc-HCl, 2 mM dithiothreitol, 2 mM EDTA, pH 5.5) containing 20 µM substrate an...				Bioorg Chem 51: 24-30 (2013) Article DOI: 10.1016/j.bioorg.2013.09.002 BindingDB Entry DOI: 10.7270/Q2NP233R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Bos taurus (bovine))	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 GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	6.0	40
Osaka University of Pharmaceutical Sciences					Assay Description Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...				J Mol Biol 362: 979-93 (2006) Article DOI: 10.1016/j.jmb.2006.07.070 BindingDB Entry DOI: 10.7270/Q2DF6PGN
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	7.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay				J Med Chem 52: 3093-7 (2009) Article DOI: 10.1021/jm8014734 BindingDB Entry DOI: 10.7270/Q2KK9CQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)