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Compile Data Set for Download or QSAR

Found 103 hits Enz. Inhib. hit(s) with Target = '1-deoxy-D-xylulose 5-phosphate reductoisomerase' AND taxid = 83332   
Target
(Institution)
LigandTarget
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


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=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)
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130n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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140n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181154
PNG
(1-(3,4-dichlorophenyl)-3-(N-hydroxyformamido)propy...)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C=O
Show InChI InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)
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1.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181148
PNG
(1-(3,4-dichlorophenyl)-3-(N-hydroxyacetamido)propy...)
Show SMILES CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)
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1.50E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50335492
PNG
((pyridin-2-ylmethyl)phosphonic acid | CHEMBL161524...)
Show SMILES OP(O)(=O)Cc1ccccn1
Show InChI InChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
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1.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50335493
PNG
(5-Phenylpyridin-2-ylmethylphosphonic acid | CHEMBL...)
Show SMILES OP(O)(=O)Cc1ccc(cn1)-c1ccccc1
Show InChI InChI=1S/C12H12NO3P/c14-17(15,16)9-12-7-6-11(8-13-12)10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,15,16)
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3.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50335490
PNG
(CHEMBL1651840 | Pyridin-4-ylmethylphosphonic acid)
Show SMILES OP(O)(=O)Cc1ccncc1
Show InChI InChI=1S/C6H8NO3P/c8-11(9,10)5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)
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6.80E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50335494
PNG
((quinolin-2-ylmethyl)phosphonic acid | CHEMBL16152...)
Show SMILES OP(O)(=O)Cc1ccc2ccccc2n1
Show InChI InChI=1S/C10H10NO3P/c12-15(13,14)7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6H,7H2,(H2,12,13,14)
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6.90E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347578
PNG
(CHEMBL1801648)
Show SMILES OP(O)(=O)Cc1cc(ccn1)-c1ccccc1
Show InChI InChI=1S/C12H12NO3P/c14-17(15,16)9-12-8-11(6-7-13-12)10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,15,16)
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6.90E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347582
PNG
(CHEMBL1801642)
Show SMILES OP(O)(=O)Cc1ccncn1
Show InChI InChI=1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)
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1.24E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347580
PNG
(CHEMBL1801651)
Show SMILES Oc1ccc(CP(O)(O)=O)nc1
Show InChI InChI=1S/C6H8NO4P/c8-6-2-1-5(7-3-6)4-12(9,10)11/h1-3,8H,4H2,(H2,9,10,11)
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1.73E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50335486
PNG
(1-Hydroxy-5-phenylpyridin-2-one | 1-hydroxy-5-phen...)
Show SMILES On1cc(ccc1=O)-c1ccccc1
Show InChI InChI=1S/C11H9NO2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,14H
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2.18E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347577
PNG
(CHEMBL1801647)
Show SMILES OP(O)(=O)Cc1cc(Br)ccn1
Show InChI InChI=1S/C6H7BrNO3P/c7-5-1-2-8-6(3-5)4-12(9,10)11/h1-3H,4H2,(H2,9,10,11)
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3.27E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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3.27E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347579
PNG
(CHEMBL1801650)
Show SMILES OP(O)(=O)Cc1ccc(Br)cn1
Show InChI InChI=1S/C6H7BrNO3P/c7-5-1-2-6(8-3-5)4-12(9,10)11/h1-3H,4H2,(H2,9,10,11)
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4.52E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50347581
PNG
(CHEMBL1801655)
Show SMILES OP(O)(=O)Cc1ccc(cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C12H11FNO3P/c13-11-4-1-9(2-5-11)10-3-6-12(14-7-10)8-18(15,16)17/h1-7H,8H2,(H2,15,16,17)
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5.07E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441210
PNG
(CHEMBL2431008)
Show SMILES CN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12Cl2NO5PS/c1-13(15)9(14)5-20-10(19(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 9.20n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441211
PNG
(CHEMBL2431007)
Show SMILES CN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12F2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
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n/an/a 42n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR assessed as NADPH-dependent conversion of 1-deoxy-D-xylulose 5-phosphate to 2-C-methyl-D-erythritol 4-ph...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate assessed as formation of MEP measured every 5 secs for 180 secs by spectrophotome...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 80n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and Mn2+ as cofactor preincu...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measure...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441208
PNG
(CHEMBL2431010)
Show SMILES CN(O)C(=O)CSC(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5PS/c1-8-3-5-9(6-4-8)11(18(15,16)17)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 110n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441189
PNG
(CHEMBL2431003)
Show SMILES CN(O)C(=O)CS[C@@H](c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437793
PNG
(CHEMBL2407193)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-5-4-14(9-17(16)21)18(31(28,29)30)6-7-25(27)19(26)15-3-1-2-13(8-15)10-24-12-22-11-23-24/h1-5,8-9,11-12,18,27H,6-7,10H2,(H2,28,29,30)
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n/an/a 140n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50380000
PNG
(CHEMBL258981)
Show SMILES CN(O)C(=O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-6(8)5(7)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
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n/an/a 159n/an/an/an/an/an/a



Universiteit Gent

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assesse...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=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)
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n/an/a 160n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measure...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50081647
PNG
(CHEMBL3422252)
Show SMILES CC(CC(=O)N(C)O)CP(O)(O)=O
Show InChI InChI=1/C6H14NO5P/c1-5(4-13(10,11)12)3-6(8)7(2)9/h5,9H,3-4H2,1-2H3,(H2,10,11,12)
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n/an/a 205n/an/an/an/an/an/a



Universiteit Gent

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assesse...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 230n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441195
PNG
(CHEMBL1830119)
Show SMILES CN(O)C(=O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C11H14Cl2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)
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n/an/a 280n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441189
PNG
(CHEMBL2431003)
Show SMILES CN(O)C(=O)CS[C@@H](c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437797
PNG
(CHEMBL2407184)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)
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n/an/a 320n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
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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n/an/a 440n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Dxr


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441209
PNG
(CHEMBL2431009)
Show SMILES CN(O)C(=O)CSC(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C14H16NO5PS/c1-15(17)13(16)9-22-14(21(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 550n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441205
PNG
(CHEMBL2431013)
Show SMILES ONC(=O)CSC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C9H10Cl2NO5PS/c10-6-2-1-5(3-7(6)11)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 720n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441196
PNG
(CHEMBL1830118)
Show SMILES CN(O)C(=O)CCC(c1ccc(F)c(F)c1)P(O)(O)=O
Show InChI InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)
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n/an/a 770n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437803
PNG
(CHEMBL2407185)
Show SMILES Cc1ccccc1C(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C17H18Cl2NO5P/c1-11-4-2-3-5-13(11)17(21)20(22)9-8-16(26(23,24)25)12-6-7-14(18)15(19)10-12/h2-7,10,16,22H,8-9H2,1H3,(H2,23,24,25)
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n/an/a 830n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50081649
PNG
(CHEMBL3422255)
Show SMILES [Na+].CN(O)C(=O)CC(CCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1/C14H22NO5P/c1-15(17)14(16)10-13(11-21(18,19)20)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,18,19,20)/p-1
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n/an/a 843n/an/an/an/an/an/a



Universiteit Gent

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assesse...


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50445564
PNG
(CHEMBL3103256)
Show SMILES CC(=O)N(O)CC=CP(O)([O-])=O
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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n/an/a 1.07E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Dxr


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437792
PNG
(CHEMBL2407194)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccc(Cn2cncn2)cc1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-15(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)14-3-1-13(2-4-14)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437806
PNG
(CHEMBL2407346)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1cccnc1
Show InChI InChI=1S/C9H13N2O5P/c12-9(8-3-1-4-10-7-8)11(13)5-2-6-17(14,15)16/h1,3-4,7,13H,2,5-6H2,(H2,14,15,16)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441202
PNG
(CHEMBL2164263)
Show SMILES CN(O)C(=O)COC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C10H12Cl2NO6P/c1-13(15)9(14)5-19-10(20(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 1.60E+3n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441206
PNG
(CHEMBL2431012)
Show SMILES ONC(=O)CSC(c1ccc(F)c(F)c1)P(O)(O)=O
Show InChI InChI=1S/C9H10F2NO5PS/c10-6-2-1-5(3-7(6)11)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 1.70E+3n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441193
PNG
(CHEMBL2164256)
Show SMILES CN(O)C(=O)CCC(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441193
PNG
(CHEMBL2164256)
Show SMILES CN(O)C(=O)CCC(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50441197
PNG
(CHEMBL2164255)
Show SMILES CN(O)C(=O)CCC(c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-12(14)11(13)8-7-10(18(15,16)17)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,15,16,17)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Lehrstuhl für Biochemie

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC by photometric assay


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50422666
PNG
(CHEMBL607492)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C10H14NO5P/c12-10(9-5-2-1-3-6-9)11(13)7-4-8-17(14,15)16/h1-3,5-6,13H,4,7-8H2,(H2,14,15,16)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50437804
PNG
(CHEMBL2407348)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C14H16NO5P/c16-14(15(17)8-3-9-21(18,19)20)13-7-6-11-4-1-2-5-12(11)10-13/h1-2,4-7,10,17H,3,8-9H2,(H2,18,19,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH


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More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50028362
PNG
(CHEMBL3341763)
Show SMILES COc1ccc(cc1)C(CCC(=O)N(C)O)P(O)(O)=O
Show InChI InChI=1/C12H18NO6P/c1-13(15)12(14)8-7-11(20(16,17)18)9-3-5-10(19-2)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)
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KEGG

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PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


Citation and Details
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=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)
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Article
PubMed
n/an/a 2.39E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Dxr


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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