Marvin 2D Structure

Wt: 121.1 BDBM108226Purchase	Wt: 150.1 BDBM108227Purchase	Wt: 173.1 BDBM108228Purchase	Wt: 203.1 BDBM108231Purchase	Wt: 167.2 BDBM108232
Wt: 107.1 BDBM50065935Purchase	Wt: 152.0 BDBM50026312	Wt: 180.1 BDBM50026326	Wt: 214.1 BDBM50026348	Wt: 186.0 BDBM50496738
Wt: 172.0 BDBM50496739	Wt: 158.0 BDBM50496741	Wt: 158.0 BDBM50496736	Wt: 186.0 BDBM50496740	Wt: 143.9 BDBM50496737

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   

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
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496737 (CHEMBL3220783) Show SMILES [Li;v0+].[#6]-[#8]P([#8-])(=O)[#6](-[#6])=O Show InChI InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Mycobacterium tuberculosis)	BDBM50026326 (CHEMBL3305928) Show SMILES CCCCOP(O)(=O)C(C)=O Show InChI InChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DXS				J Med Chem 57: 9740-63 (2014) Article DOI: 10.1021/jm5010978 BindingDB Entry DOI: 10.7270/Q29K4CVJ
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496738 (CHEMBL3220785) Show SMILES [Li;v0+].[#6]-[#6]-[#6]-[#6]-[#8]P([#8-])(=O)[#6](-[#6])=O Show InChI InChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli O127:H6 (strain E2348/69 / EPEC))	BDBM50026326 (CHEMBL3305928) Show SMILES CCCCOP(O)(=O)C(C)=O Show InChI InChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DXS				J Med Chem 57: 9740-63 (2014) Article DOI: 10.1021/jm5010978 BindingDB Entry DOI: 10.7270/Q29K4CVJ
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496736 (CHEMBL3220784) Show SMILES [Li;v0+].[#6]-[#6]-[#8]P([#8-])(=O)[#6](-[#6])=O Show InChI InChI=1S/C4H9O4P/c1-3-8-9(6,7)4(2)5/h3H2,1-2H3,(H,6,7)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli O127:H6 (strain E2348/69 / EPEC))	BDBM50026312 (CHEMBL3306297) Show SMILES CCOP(O)(=O)C(C)=O Show InChI InChI=1S/C4H9O4P/c1-3-8-9(6,7)4(2)5/h3H2,1-2H3,(H,6,7)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DXS				J Med Chem 57: 9740-63 (2014) Article DOI: 10.1021/jm5010978 BindingDB Entry DOI: 10.7270/Q29K4CVJ
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli O127:H6 (strain E2348/69 / EPEC))	BDBM50026348 (CHEMBL3359030) Show SMILES CC(=O)P(O)(=O)OCc1ccccc1 Show InChI InChI=1S/C9H11O4P/c1-8(10)14(11,12)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DXS				J Med Chem 57: 9740-63 (2014) Article DOI: 10.1021/jm5010978 BindingDB Entry DOI: 10.7270/Q29K4CVJ
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496741 (CHEMBL3220786) Show SMILES [Li;v0+].[#6]-[#6]-[#6](=O)P([#8-])(=O)[#8]-[#6] Show InChI InChI=1S/C4H9O4P/c1-3-4(5)9(6,7)8-2/h3H2,1-2H3,(H,6,7)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.58E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM108228 (1‐nitroso‐2‐naphthol (Substrate ...) Show SMILES Oc1ccc2ccccc2c1N=O Show InChI InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	4.22E+5	-20.0	1.07E+6	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496740 (CHEMBL3220788) Show SMILES [Li;v0+].[#6]-[#6]-[#6]-[#6]-[#6](=O)P([#8-])(=O)[#8]-[#6] Show InChI InChI=1S/C6H13O4P/c1-3-4-5-6(7)11(8,9)10-2/h3-5H2,1-2H3,(H,8,9)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50496739 (CHEMBL3220787) Show SMILES [Li;v0+].[#6]-[#6]-[#6]-[#6](=O)P([#8-])(=O)[#8]-[#6] Show InChI InChI=1S/C5H11O4P/c1-3-4-5(6)10(7,8)9-2/h3-4H2,1-2H3,(H,7,8)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometri...				Medchemcomm 3: 65-67 (2012) Article DOI: 10.1039/c1md00233c BindingDB Entry DOI: 10.7270/Q2P55RGT
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Rattus norvegicus)	BDBM50065935 (CHEMBL98797 | NOB | Nitrosobenzene (Substrate 1) |...) Show SMILES O=Nc1ccccc1 Show InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
St. Cloud State University; and the Department of Medicinal Chemistry Curated by ChEMBL					Assay Description Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)				J Med Chem 41: 2903-9 (1998) Article DOI: 10.1021/jm980200+ BindingDB Entry DOI: 10.7270/Q2SF2V9C
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM50065935 (CHEMBL98797 | NOB | Nitrosobenzene (Substrate 1) |...) Show SMILES O=Nc1ccccc1 Show InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.08E+5	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM108226 (1‐methyl‐2‐nitrosobenzene (Subst...) Show SMILES Cc1ccccc1N=O Show InChI InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.91E+5	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM108227 (NDMA (Substrate 4)) Show SMILES CN(C)c1ccc(cc1)N=O Show InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.44E+5	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM108231 (7‐methoxy‐1‐nitrosonaphthalen...) Show SMILES COc1ccc2ccc(O)c(N=O)c2c1 Show InChI InChI=1S/C11H9NO3/c1-15-8-4-2-7-3-5-10(13)11(12-14)9(7)6-8/h2-6,13H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+6	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose-5-phosphate synthase (Escherichia coli K-12 (Enterobacteria))	BDBM108232 (1‐isopropyl‐3,5‐dimethyl‐4...) Show SMILES CC(C)n1nc(C)c(N=O)c1C Show InChI InChI=1S/C8H13N3O/c1-5(2)11-7(4)8(10-12)6(3)9-11/h5H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+6	n/a	n/a	n/a	n/a	8.0	37
The Johns Hopkins University School of Medicine, 725 North Wolfe St, Baltimore, MD 21205, USA					Assay Description Reaction mixtures containing HEPES (100mM, pH 8.0, 2mM MgCl2, 5mM NaCl), ThDP (1mM), BSA (1mg/mL), DMSO (10%, v/v), ᴅ-GAP (30µM), pyruvate...				Chembiochem 14: 1309-15 (2013) Article DOI: 10.1002/cbic.201300187 BindingDB Entry DOI: 10.7270/Q2J101T3
					More data for this Ligand-Target Pair