Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50044464   

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
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50018014 (CHEMBL3289676) Show SMILES O[C@@H]1CN[C@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@H]1O |r,TLB:11:12:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.21:13,20:18:15:21.12.13,20:12:15:19.17.18| Show InChI InChI=1S/C21H37NO4/c23-18-12-22-17(19(24)20(18)25)4-2-1-3-5-26-13-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-20,22-25H,1-13H2/t14?,15?,16?,17-,18-,19+,20+,21?/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	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50315250 ((2R,3S,4S,5R)-2-nonylpiperidine-3,4,5-triol | CHEM...) Show SMILES CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15-11/h11-18H,2-10H2,1H3/t11-,12-,13+,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50018018 (CHEMBL3289679) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H25N3O5S/c1-21(2)14-7-3-6-12-11(14)5-4-8-16(12)27(25,26)20-9-13-17(23)18(24)15(22)10-19-13/h3-8,13,15,17-20,22-24H,9-10H2,1-2H3/t13-,15-,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	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50182798 ((3R,4r,5S)-piperidine-3,4,5-triol | 1,5-Dideoxy-1,...) Show SMILES O[C@H]1CNC[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Beta-glucosidase (Agrobacterium tumefaciens)	BDBM18351 ((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...) Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of Agrobacterium sp. beta glucosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50018016 (CHEMBL3289677) Show SMILES O[C@@H]1CN[C@H](C#N)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C6H10N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,2H2/t3-,4-,5+,6+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Beta-glucosidase (Agrobacterium tumefaciens)	BDBM50018018 (CHEMBL3289679) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H25N3O5S/c1-21(2)14-7-3-6-12-11(14)5-4-8-16(12)27(25,26)20-9-13-17(23)18(24)15(22)10-19-13/h3-8,13,15,17-20,22-24H,9-10H2,1-2H3/t13-,15-,17+,18+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Beta-glucosidase (Agrobacterium tumefaciens)	BDBM50182798 ((3R,4r,5S)-piperidine-3,4,5-triol | 1,5-Dideoxy-1,...) Show SMILES O[C@H]1CNC[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of Agrobacterium sp. beta glucosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM18351 ((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...) Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Beta-glucosidase (Agrobacterium tumefaciens)	BDBM50018017 (CHEMBL3289678) Show SMILES OC[C@H]1N[C@H](C#N)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H12N2O4/c8-1-3-5(11)7(13)6(12)4(2-10)9-3/h3-7,9-13H,2H2/t3-,4-,5+,6-,7-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Beta-glucosidase (Agrobacterium tumefaciens)	BDBM50018016 (CHEMBL3289677) Show SMILES O[C@@H]1CN[C@H](C#N)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C6H10N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,2H2/t3-,4-,5+,6+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50018017 (CHEMBL3289678) Show SMILES OC[C@H]1N[C@H](C#N)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H12N2O4/c8-1-3-5(11)7(13)6(12)4(2-10)9-3/h3-7,9-13H,2H2/t3-,4-,5+,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.16E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technical University Graz Curated by ChEMBL					Assay Description Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis				Bioorg Med Chem Lett 24: 2777-80 (2014) Article DOI: 10.1016/j.bmcl.2014.03.069 BindingDB Entry DOI: 10.7270/Q2RV0Q8B
					More data for this Ligand-Target Pair