BDBM246598 TIM inhibitor, 3

SMILES: [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1

InChI Key: InChIKey=ZLBSXQXHCUJVJO-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 246598   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Triosephosphate isomerase (TIM) (Trypanosoma brucei)	BDBM246598 (TIM inhibitor, 3) Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1 Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair
Triosephosphate isomerase (TIM) (Homo sapiens (Human))	BDBM246598 (TIM inhibitor, 3) Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1 Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair