Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Lactoylglutathione lyase' and Ligand = 'BDBM50126961'   

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))	BDBM50126961 (CHEMBL3629115) Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1 Show InChI InChI=1S/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	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 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...				Bioorg Med Chem Lett 25: 4724-7 (2015) Article DOI: 10.1016/j.bmcl.2015.08.055 BindingDB Entry DOI: 10.7270/Q26H4K7B
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