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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with Target = '1-deoxyxylulose-5-phosphate reductoisomerase'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153713
PNG
(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)
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 21n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153710
PNG
(3S-hydroxypentan-2-one 5-phosphate)
Show SMILES CC(=O)[C@@H](O)CCOP([O-])([O-])=O
Show InChI InChI=1S/C5H11O6P/c1-4(6)5(7)2-3-11-12(8,9)10/h5,7H,2-3H2,1H3,(H2,8,9,10)/p-2/t5-/m0/s1
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 3.00E+4n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153711
PNG
(2S,3R-dihydroxybutyramide 4-phosphate)
Show SMILES NC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Show InChI InChI=1S/C4H10NO7P/c5-4(8)3(7)2(6)1-12-13(9,10)11/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1
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 9.00E+4n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153714
PNG
(4S-hydroxypentan-2-one 5-phosphate)
Show SMILES CC(=O)C[C@H](O)COP([O-])([O-])=O
Show InChI InChI=1S/C5H11O6P/c1-4(6)2-5(7)3-11-12(8,9)10/h5,7H,2-3H2,1H3,(H2,8,9,10)/p-2/t5-/m0/s1
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 1.50E+5n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153712
PNG
(1-deoxy-L-ribulose 5-phosphate)
Show SMILES CC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O
Show InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m0/s1
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 1.80E+5n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Synechocystis sp. (strain PCC 6803))		BDBM50153715
PNG
(1,2-dideoxy-L-threo-3-hexulose 6-phosphate)
Show SMILES CCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Show InChI InChI=1S/C6H13O7P/c1-2-4(7)6(9)5(8)3-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6-/m1/s1
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 6.30E+5n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase

Bioorg Med Chem Lett 14: 5309-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.023
BindingDB Entry DOI: 10.7270/Q25T3M75
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528602
PNG
(CHEMBL4567904)
Show SMILES ONC(=O)CSC(c1cc(F)cc(F)c1)P(O)(O)=O
Show InChI InChI=1S/C9H10F2NO5PS/c10-6-1-5(2-7(11)3-6)9(18(15,16)17)19-4-8(13)12-14/h1-3,9,14H,4H2,(H,12,13)(H2,15,16,17)
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n/an/a 11n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528593
PNG
(CHEMBL4590343)
Show SMILES CN(O)C(=O)CSC(c1cc(F)cc(F)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12F2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-7(11)4-8(12)3-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
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n/an/a 13n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528597
PNG
(CHEMBL4592986)
Show SMILES COc1cc(OC)cc(c1)C(SCC(=O)N(C)O)P(O)(O)=O
Show InChI InChI=1S/C12H18NO7PS/c1-13(15)11(14)7-22-12(21(16,17)18)8-4-9(19-2)6-10(5-8)20-3/h4-6,12,15H,7H2,1-3H3,(H2,16,17,18)
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n/an/a 20n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#8])-[#6]-[#6]-[#6]P([#8])([#8-])=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1
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n/an/a 23n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#8])-[#6]-[#6]-[#6]P([#8])([#8-])=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1
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n/an/a 24n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528603
PNG
(CHEMBL4544750)
Show SMILES COc1cc(OC)cc(c1)C(SCC(=O)NO)P(O)(O)=O
Show InChI InChI=1S/C11H16NO7PS/c1-18-8-3-7(4-9(5-8)19-2)11(20(15,16)17)21-6-10(13)12-14/h3-5,11,14H,6H2,1-2H3,(H,12,13)(H2,15,16,17)
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Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528598
PNG
(CHEMBL4474216)
Show SMILES CSc1ccc(cc1)C(SCC(=O)NO)P(O)(O)=O
Show InChI InChI=1S/C10H14NO5PS2/c1-18-8-4-2-7(3-5-8)10(17(14,15)16)19-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
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n/an/a 29n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528590
PNG
(CHEMBL4447571)
Show SMILES Cc1ccc(cc1)C(SCC(=O)NO)P(O)(O)=O
Show InChI InChI=1S/C10H14NO5PS/c1-7-2-4-8(5-3-7)10(17(14,15)16)18-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
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n/an/a 32n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50028309
PNG
(Fosmidomycin Sodium)
Show SMILES [Na+].ON(CCCP(O)([O-])=O)C=O
Show InChI InChI=1S/C4H10NO5P.Na/c6-4-5(7)2-1-3-11(8,9)10;/h4,7H,1-3H2,(H2,8,9,10);/q;+1/p-1
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n/an/a 34n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50028309
PNG
(Fosmidomycin Sodium)
Show SMILES [Na+].ON(CCCP(O)([O-])=O)C=O
Show InChI InChI=1S/C4H10NO5P.Na/c6-4-5(7)2-1-3-11(8,9)10;/h4,7H,1-3H2,(H2,8,9,10);/q;+1/p-1
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n/an/a 64n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459310
PNG
(CHEMBL4207168)
Show SMILES [Na;v0+].[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6]=O
Show InChI InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/p-1/b3-1+
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George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic


(Arabidopsis thaliana)		BDBM50153713
PNG
(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)
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BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 min by spectrophotometric analysis

Pest Manag Sci 69: 559-63 (2013)


Article DOI: 10.1002/ps.3479
BindingDB Entry DOI: 10.7270/Q2DZ0C67
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50028309
PNG
(Fosmidomycin Sodium)
Show SMILES [Na+].ON(CCCP(O)([O-])=O)C=O
Show InChI InChI=1S/C4H10NO5P.Na/c6-4-5(7)2-1-3-11(8,9)10;/h4,7H,1-3H2,(H2,8,9,10);/q;+1/p-1
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Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50445564
PNG
(CHEMBL3103256)
Show SMILES CC(=O)N(O)CC=CP(O)([O-])=O |w:6.5|
Show InChI InChI=1S/C5H10NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h2,4,8H,3H2,1H3,(H2,9,10,11)/p-1
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George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528601
PNG
(CHEMBL4437978)
Show SMILES COc1cc(OC)cc(c1)C(P(O)(O)=O)S(=O)(=O)CC(=O)NO
Show InChI InChI=1S/C11H16NO9PS/c1-20-8-3-7(4-9(5-8)21-2)11(22(15,16)17)23(18,19)6-10(13)12-14/h3-5,11,14H,6H2,1-2H3,(H,12,13)(H2,15,16,17)
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Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528600
PNG
(CHEMBL4564404)
Show SMILES CN(O)C(=O)CS(=O)(=O)C(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12Cl2NO7PS/c1-13(15)9(14)5-22(19,20)10(21(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459307
PNG
(CHEMBL4215008)
Show SMILES [Na;v0+].[#6]-[#6](-[#6])-c1ccc(-[#6]-[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6](-[#6])=O)cc1
Show InChI InChI=1S/C15H22NO5P/c1-12(2)15-7-5-14(6-8-15)11-21-16(13(3)17)9-4-10-22(18,19)20/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20)/p-1/b10-4+
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n/an/a 2.11E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459312
PNG
(CHEMBL4210088)
Show SMILES [Na;v0+].[#6]-[#6](-[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6](-[#6])=O)-c1ccccc1
Show InChI InChI=1S/C13H18NO5P.Na/c1-11(13-7-4-3-5-8-13)19-14(12(2)15)9-6-10-20(16,17)18;/h3-8,10-11H,9H2,1-2H3,(H2,16,17,18);/q;+1/p-1/b10-6+;
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n/an/a 2.54E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528592
PNG
(CHEMBL4458458)
Show SMILES COc1cc(OC)cc(c1)C(P(O)(O)=O)S(=O)(=O)CC(=O)N(C)O
Show InChI InChI=1S/C12H18NO9PS/c1-13(15)11(14)7-24(19,20)12(23(16,17)18)8-4-9(21-2)6-10(5-8)22-3/h4-6,12,15H,7H2,1-3H3,(H2,16,17,18)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459308
PNG
(CHEMBL4202817)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#8]-[#6]-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H20NO5P/c1-15(20)19(12-5-13-25(21,22)23)24-14-16-8-10-18(11-9-16)17-6-3-2-4-7-17/h2-11,13H,12,14H2,1H3,(H2,21,22,23)/p-1/b13-5+
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n/an/a 4.53E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528595
PNG
(CHEMBL4462089)
Show SMILES CN(O)C(=O)CS(=O)(=O)C(c1cc(F)cc(F)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12F2NO7PS/c1-13(15)9(14)5-22(19,20)10(21(16,17)18)6-2-7(11)4-8(12)3-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528599
PNG
(CHEMBL4452553)
Show SMILES CN(O)C(=O)CS(=O)(=O)C(c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C10H14NO7PS/c1-11(13)9(12)7-20(17,18)10(19(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528594
PNG
(CHEMBL4545211)
Show SMILES CN(O)C(=O)CS(=O)(=O)C(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO7PS/c1-8-3-5-9(6-4-8)11(20(15,16)17)21(18,19)7-10(13)12(2)14/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50459309
PNG
(CHEMBL4211531)
Show SMILES N.N.COC(=O)N(O)C\C=C\P(O)(O)=O
Show InChI InChI=1S/C5H10NO6P/c1-12-5(7)6(8)3-2-4-13(9,10)11/h2,4,8H,3H2,1H3,(H2,9,10,11)/b4-2+
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n/an/a 1.45E+4n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry

J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic


(Arabidopsis thaliana)		BDBM50488586
PNG
(CHEMBL2289494)
Show SMILES CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1-c1c(F)cccc1Cl |(7.17,-36.25,;7.17,-34.71,;5.84,-33.94,;8.51,-33.94,;8.51,-32.4,;7.17,-31.63,;7.18,-30.08,;5.84,-29.31,;5.84,-27.77,;7.18,-27.01,;7.18,-25.47,;5.85,-24.7,;4.51,-25.48,;4.51,-27.01,;8.5,-29.31,;9.84,-30.08,;11.17,-29.3,;9.85,-31.63,;11.17,-32.39,;11.17,-33.94,;9.84,-34.71,;12.51,-34.7,;13.84,-33.93,;13.83,-32.38,;12.5,-31.62,;12.49,-30.08,)|
Show InChI InChI=1S/C19H17Cl2FN4/c1-11(2)23-18-16(15-13(20)9-6-10-14(15)22)17(21)25-19(26-18)24-12-7-4-3-5-8-12/h3-11H,1-2H3,(H2,23,24,25,26)
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n/an/a 3.40E+4n/an/an/an/an/an/a



BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 min by spectrophotometric analysis

Pest Manag Sci 69: 559-63 (2013)


Article DOI: 10.1002/ps.3479
BindingDB Entry DOI: 10.7270/Q2DZ0C67
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic


(Arabidopsis thaliana)		BDBM50488591
PNG
(CHEMBL2289495)
Show SMILES CCC1(C)Cc2c(CS1)sc1nc(SC)nc(O)c21
Show InChI InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)
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n/an/a 5.90E+4n/an/an/an/an/an/a



BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 min by spectrophotometric analysis

Pest Manag Sci 69: 559-63 (2013)


Article DOI: 10.1002/ps.3479
BindingDB Entry DOI: 10.7270/Q2DZ0C67
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528596
PNG
(CHEMBL4578312)
Show SMILES Cc1ccc(cc1)C(P(O)(O)=O)S(=O)(=O)CC(=O)NO
Show InChI InChI=1S/C10H14NO7PS/c1-7-2-4-8(5-3-7)10(19(14,15)16)20(17,18)6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
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n/an/a 6.50E+4n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))		BDBM50528591
PNG
(CHEMBL4572338)
Show SMILES CN(O)C(=O)CS(=O)(=O)C(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C14H16NO7PS/c1-15(17)13(16)9-24(21,22)14(23(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20)
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n/an/a 8.23E+5n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric a...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.058
BindingDB Entry DOI: 10.7270/Q2WW7N4Z
More data for this
Ligand-Target Pair