Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Lactoylglutathione lyase' and Ligand = 'BDBM50241121'   

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
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of GLO1 (unknown origin)				Bioorg Med Chem 22: 3301-8 (2014) Article DOI: 10.1016/j.bmc.2014.04.055 BindingDB Entry DOI: 10.7270/Q29025C5
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chengdu University Curated by ChEMBL					Assay Description Inhibition of Glyoxalase-1 (unknown origin) using GSH and MGO as substrates preincubated with substrates for 6 mins followed by enzyme addition by sp...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115243 BindingDB Entry DOI: 10.7270/Q2Z60SG5
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and...				Bioorg Med Chem Lett 8: 705-10 (1999) BindingDB Entry DOI: 10.7270/Q2KH0MGS
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	4.47E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uniroyal Chemical Co., Inc. Curated by ChEMBL					Assay Description Inhibition constant of compound against binding of Yeast Glyoxalase I				J Med Chem 31: 1396-406 (1988) BindingDB Entry DOI: 10.7270/Q2P55QQJ
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.6	n/a
University of Minnesota Curated by ChEMBL					Assay Description Ability to inhibit yeast glyoxalase I enzyme in 0.05 M phosphate buffer, pH 6.6, 30 degree C				Bioorg Med Chem Lett 9: 853-6 (1999) BindingDB Entry DOI: 10.7270/Q2X63M4F
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's meth...				Bioorg Med Chem Lett 22: 7486-9 (2012) Article DOI: 10.1016/j.bmcl.2012.10.045 BindingDB Entry DOI: 10.7270/Q2RX9D8Q
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description pA2 against human brain adenosine A1 receptor				Bioorg Med Chem Lett 8: 705-10 (1999) BindingDB Entry DOI: 10.7270/Q2KH0MGS
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo University of Science Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system				Bioorg Med Chem 16: 3969-75 (2008) Article DOI: 10.1016/j.bmc.2008.01.031 BindingDB Entry DOI: 10.7270/Q2Z037XF
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo University of Science Curated by ChEMBL					Assay Description Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis				Bioorg Med Chem 18: 7029-33 (2010) Article DOI: 10.1016/j.bmc.2010.08.012 BindingDB Entry DOI: 10.7270/Q2PC32K6
					More data for this Ligand-Target Pair
Lactoylglutathione lyase (Homo sapiens (Human))	BDBM50241121 ((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...) Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo University of Science Curated by ChEMBL					Assay Description Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...				Bioorg Med Chem Lett 21: 4337-42 (2011) Article DOI: 10.1016/j.bmcl.2011.05.046 BindingDB Entry DOI: 10.7270/Q2WW7J38
					More data for this Ligand-Target Pair