Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50045097   

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 reductoisomerase (Escherichia coli)	BDBM50044976 (CHEMBL2316879) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Uncompetitive inhibition of His-tagged Escherichia coli DXR at 1 to 8 uM pre-incubated for 2 mins before reaction initiation in presence of 160 uM NA...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50153713 (3-(N-hydroxyformamido)propylphosphonic acid | 3-[F...) Show SMILES ON(CCCP(O)(O)=O)C=O Show InChI InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Malate dehydrogenase (Thermus thermophilus)	BDBM59100 (Bi-ligand, 3) Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1 Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044967 (CHEMBL3309759) Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)cc1O Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)26-22(30)13-27-23(31)21(34-24(27)33)12-14-1-10-19(28)20(29)11-14/h1-12,28-29H,13H2,(H,26,30)/b21-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044973 (CHEMBL3309761) Show SMILES Oc1cccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1O Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044971 (CHEMBL3309760) Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4cccc(O)c4O)C3=O)cc2)cc1 Show InChI InChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044974 (CHEMBL3309762) Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c(O)c1 Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-7-18(8-3-15)32-19-9-4-16(5-10-19)26-22(30)13-27-23(31)21(34-24(27)33)11-14-1-6-17(28)12-20(14)29/h1-12,28-29H,13H2,(H,26,30)/b21-11-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044976 (CHEMBL2316879) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044967 (CHEMBL3309759) Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)cc1O Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)26-22(30)13-27-23(31)21(34-24(27)33)12-14-1-10-19(28)20(29)11-14/h1-12,28-29H,13H2,(H,26,30)/b21-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044973 (CHEMBL3309761) Show SMILES Oc1cccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1O Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044975 (CHEMBL3309763) Show SMILES ONC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H10N2O5S2/c15-7-2-1-6(3-8(7)16)4-9-11(18)14(12(20)21-9)5-10(17)13-19/h1-4,15-16,19H,5H2,(H,13,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044971 (CHEMBL3309760) Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4cccc(O)c4O)C3=O)cc2)cc1 Show InChI InChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044975 (CHEMBL3309763) Show SMILES ONC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H10N2O5S2/c15-7-2-1-6(3-8(7)16)4-9-11(18)14(12(20)21-9)5-10(17)13-19/h1-4,15-16,19H,5H2,(H,13,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM59100 (Bi-ligand, 3) Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1 Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044976 (CHEMBL2316879) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in presence of 0.01% Tr...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044976 (CHEMBL2316879) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044975 (CHEMBL3309763) Show SMILES ONC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H10N2O5S2/c15-7-2-1-6(3-8(7)16)4-9-11(18)14(12(20)21-9)5-10(17)13-19/h1-4,15-16,19H,5H2,(H,13,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in presence of 0.01% Tr...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
Malate dehydrogenase (Thermus thermophilus)	BDBM50044976 (CHEMBL2316879) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in presence of 0.01% Triton X100 by ...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase (Escherichia coli)	BDBM50044974 (CHEMBL3309762) Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c(O)c1 Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-7-18(8-3-15)32-19-9-4-16(5-10-19)26-22(30)13-27-23(31)21(34-24(27)33)11-14-1-6-17(28)12-20(14)29/h1-12,28-29H,13H2,(H,26,30)/b21-11-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg/CNRS Curated by ChEMBL					Assay Description Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Tri...				Bioorg Med Chem 22: 3713-9 (2014) Article DOI: 10.1016/j.bmc.2014.05.004 BindingDB Entry DOI: 10.7270/Q2057HKT
					More data for this Ligand-Target Pair