Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 6097   

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))	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))	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))	BDBM108230 (6‐hydroxy‐5‐nitrosonaphthalene&#...) Show SMILES NS(=O)(=O)c1ccc2c(N=O)c(O)ccc2c1 Show InChI InChI=1S/C10H8N2O4S/c11-17(15,16)7-2-3-8-6(5-7)1-4-9(13)10(8)12-14/h1-5,13H,(H2,11,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.54E+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))	BDBM108229 (6‐bromo‐1‐nitrosonaphthalen̴...) Show SMILES Oc1ccc2cc(Br)ccc2c1N=O Show InChI InChI=1S/C10H6BrNO2/c11-7-2-3-8-6(5-7)1-4-9(13)10(8)12-14/h1-5,13H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.22E+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))	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
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