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Compile Data Set for Download or QSAR

Found 119 hits of ic50 data for polymerid = 4735,50006037   
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


(Escherichia coli)
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 20n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 28n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 30n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 30n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 30n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 30n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 32n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Dxr


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
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 32n/an/an/an/an/an/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
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 42n/an/an/an/a7.5n/a



Universite de Strasbourg



Assay Description
Assays were performed in 50 mM Tris/HCl buffer, pH 7.5, containing 3 mM MgCl2 and 2 mM DTT. The concentrations of NADPH and DXP were 0.15 and 0.5 mM ...


Bioorg Chem 59: 140-4 (2015)


Article DOI: 10.1016/j.bioorg.2015.02.008
BindingDB Entry DOI: 10.7270/Q2XS5T4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 48n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)


Article DOI: 10.1021/jm051177c
BindingDB Entry DOI: 10.7270/Q22F7N24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50185361
PNG
((1R,2S)-2-[N-(acetyl),N-(hydroxy)aminomethyl]-cycl...)
Show SMILES CC(=O)N(O)C[C@@H]1C[C@H]1P(O)(O)=O
Show InChI InChI=1S/C6H12NO5P/c1-4(8)7(9)3-5-2-6(5)13(10,11)12/h5-6,9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)


Article DOI: 10.1021/jm051177c
BindingDB Entry DOI: 10.7270/Q22F7N24
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422669
PNG
(CHEMBL607359 | UK-513)
Show SMILES CC(CCN(O)C(C)=O)P(O)(O)=O
Show InChI InChI=1S/C6H14NO5P/c1-5(13(10,11)12)3-4-7(9)6(2)8/h5,9H,3-4H2,1-2H3,(H2,10,11,12)
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n/an/a 54n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 58n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)


Article DOI: 10.1021/jm051177c
BindingDB Entry DOI: 10.7270/Q22F7N24
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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n/an/a 59n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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n/an/a 59n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422650
PNG
(CHEMBL606521)
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)
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n/an/a 65n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028362
PNG
(CHEMBL3341763)
Show SMILES COc1ccc(cc1)C(CCC(=O)N(C)O)P(O)(O)=O
Show InChI InChI=1S/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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n/an/a 70n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)
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



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DXR


Eur J Med Chem 51: 277-85 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.031
BindingDB Entry DOI: 10.7270/Q2474BWK
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181152
PNG
(1-(4-chlorophenyl)-3-(N-hydroxyacetamido)propylpho...)
Show SMILES CC(=O)N(O)CCC(c1ccc(Cl)cc1)P(O)(O)=O
Show InChI InChI=1S/C11H15ClNO5P/c1-8(14)13(15)7-6-11(19(16,17)18)9-2-4-10(12)5-3-9/h2-5,11,15H,6-7H2,1H3,(H2,16,17,18)
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n/an/a 99n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335484
PNG
((R)-1-(4-chlorophenyl)-3-(N-hydroxyacetamido)propy...)
Show SMILES CC(=O)N(O)CC[C@H](c1ccc(Cl)cc1)P(O)(O)=O
Show InChI InChI=1S/C11H15ClNO5P/c1-8(14)13(15)7-6-11(19(16,17)18)9-2-4-10(12)5-3-9/h2-5,11,15H,6-7H2,1H3,(H2,16,17,18)/t11-/m1/s1
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n/an/a 99n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 100n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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n/an/a 119n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335485
PNG
((R)-1-(3,4-dichlorophenyl)-3-(N-hydroxyacetamido)p...)
Show SMILES CC(=O)N(O)CC[C@H](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)/t11-/m1/s1
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n/an/a 119n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028363
PNG
(CHEMBL3342259)
Show SMILES COc1ccc(cc1)C(CCC(=O)NO)P(O)(O)=O
Show InChI InChI=1S/C11H16NO6P/c1-18-9-4-2-8(3-5-9)10(19(15,16)17)6-7-11(13)12-14/h2-5,10,14H,6-7H2,1H3,(H,12,13)(H2,15,16,17)
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n/an/a 140n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181150
PNG
(3-(N-hydroxyformamido)-1-(4-methoxyphenyl)propylph...)
Show SMILES COc1ccc(cc1)C(CCN(O)C=O)P(O)(O)=O
Show InChI InChI=1S/C11H16NO6P/c1-18-10-4-2-9(3-5-10)11(19(15,16)17)6-7-12(14)8-13/h2-5,8,11,14H,6-7H2,1H3,(H2,15,16,17)
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n/an/a 156n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50185359
PNG
(2-[N-(acetyl),N-(hydroxy)aminomethyl]-cyclopropylp...)
Show SMILES CC(=O)N(O)CC1CC1P(O)(O)=O
Show InChI InChI=1S/C6H12NO5P/c1-4(8)7(9)3-5-2-6(5)13(10,11)12/h5-6,9H,2-3H2,1H3,(H2,10,11,12)
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n/an/a 160n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)


Article DOI: 10.1021/jm051177c
BindingDB Entry DOI: 10.7270/Q22F7N24
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422656
PNG
(CHEMBL607488)
Show SMILES ON(CCCP(O)(O)=O)C(=O)C(Cl)Cl
Show InChI InChI=1S/C5H10Cl2NO5P/c6-4(7)5(9)8(10)2-1-3-14(11,12)13/h4,10H,1-3H2,(H2,11,12,13)
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n/an/a 178n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028309
PNG
(FOSMIDOMYCIN SODIUM | Fosmidomycin Sodium)
Show SMILES 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 220n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422651
PNG
(CHEMBL607412 | UK-2213)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C14H16NO5P/c16-14(15(17)9-4-10-21(18,19)20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,17H,4,9-10H2,(H2,18,19,20)
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n/an/a 229n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50379999
PNG
(CHEMBL1161784)
Show SMILES ONC(=O)CCCP(O)(O)=O
Show InChI InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)
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n/an/a 257n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181147
PNG
(3-(N-hydroxyacetamido)-1-phenylpropylphosphonic ac...)
Show SMILES CC(=O)N(O)CCC(c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-9(13)12(14)8-7-11(18(15,16)17)10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H2,15,16,17)
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n/an/a 282n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 290n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181147
PNG
(3-(N-hydroxyacetamido)-1-phenylpropylphosphonic ac...)
Show SMILES CC(=O)N(O)CCC(c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-9(13)12(14)8-7-11(18(15,16)17)10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H2,15,16,17)
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n/an/a 311n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335483
PNG
((R)-3-(N-hydroxyacetamido)-1-phenylpropylphosphoni...)
Show SMILES CC(=O)N(O)CC[C@H](c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-9(13)12(14)8-7-11(18(15,16)17)10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H2,15,16,17)/t11-/m1/s1
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n/an/a 311n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50185363
PNG
((1R,2S)-2-[N-(formyl),N-(hydroxy)aminomethyl]-cycl...)
Show SMILES ON(C[C@@H]1C[C@H]1P(O)(O)=O)C=O
Show InChI InChI=1S/C5H10NO5P/c7-3-6(8)2-4-1-5(4)12(9,10)11/h3-5,8H,1-2H2,(H2,9,10,11)/t4-,5+/m0/s1
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n/an/a 313n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)


Article DOI: 10.1021/jm051177c
BindingDB Entry DOI: 10.7270/Q22F7N24
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)
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 320n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as su...


Eur J Med Chem 51: 277-85 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.031
BindingDB Entry DOI: 10.7270/Q2474BWK
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028364
PNG
(CHEMBL3342260)
Show SMILES COc1ccc(cc1OC)C(CCC(=O)N(C)O)P(O)(O)=O
Show InChI InChI=1S/C13H20NO7P/c1-14(16)13(15)7-6-12(22(17,18)19)9-4-5-10(20-2)11(8-9)21-3/h4-5,8,12,16H,6-7H2,1-3H3,(H2,17,18,19)
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n/an/a 320n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181149
PNG
(3-(N-hydroxyacetamido)-1-p-tolylpropylphosphonic a...)
Show SMILES CC(=O)N(O)CCC(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C12H18NO5P/c1-9-3-5-11(6-4-9)12(19(16,17)18)7-8-13(15)10(2)14/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 396n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335482
PNG
((R)-3-(N-hydroxyacetamido)-1-para-tolylpropylphosp...)
Show SMILES CC(=O)N(O)CC[C@H](c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C12H18NO5P/c1-9-3-5-11(6-4-9)12(19(16,17)18)7-8-13(15)10(2)14/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
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n/an/a 396n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)
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 410n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as su...


Eur J Med Chem 51: 277-85 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.031
BindingDB Entry DOI: 10.7270/Q2474BWK
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 438n/an/an/an/an/an/a



Universiteit Gent

Curated by ChEMBL


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


J Med Chem 58: 2988-3001 (2015)


Article DOI: 10.1021/jm5014264
BindingDB Entry DOI: 10.7270/Q2639RG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028373
PNG
(CHEMBL3342262)
Show SMILES COc1ccc(cc1)C(OCC(=O)N(C)O)P(O)(O)=O
Show InChI InChI=1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)
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n/an/a 450n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181151
PNG
(3-(N-hydroxyacetamido)-1-(4-methoxyphenyl)propylph...)
Show SMILES COc1ccc(cc1)C(CCN(O)C(C)=O)P(O)(O)=O
Show InChI InChI=1S/C12H18NO6P/c1-9(14)13(15)8-7-12(20(16,17)18)10-3-5-11(19-2)6-4-10/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 459n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335481
PNG
((R)-3-(N-hydroxyacetamido)-1-(4-methoxyphenyl)prop...)
Show SMILES COc1ccc(cc1)[C@@H](CCN(O)C(C)=O)P(O)(O)=O
Show InChI InChI=1S/C12H18NO6P/c1-9(14)13(15)8-7-12(20(16,17)18)10-3-5-11(19-2)6-4-10/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
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n/an/a 459n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)
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 510n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as su...


Eur J Med Chem 51: 277-85 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.031
BindingDB Entry DOI: 10.7270/Q2474BWK
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422677
PNG
(CHEMBL606611)
Show SMILES CC(CN(O)C(C)=O)CP(O)(O)=O
Show InChI InChI=1S/C6H14NO5P/c1-5(4-13(10,11)12)3-7(9)6(2)8/h5,9H,3-4H2,1-2H3,(H2,10,11,12)
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n/an/a 646n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50028310
PNG
(CHEMBL3342258)
Show SMILES Cc1ccc(cc1)C(CCC(=O)NO)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-8-2-4-9(5-3-8)10(18(15,16)17)6-7-11(13)12-14/h2-5,10,14H,6-7H2,1H3,(H,12,13)(H2,15,16,17)
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n/an/a 700n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis


J Med Chem 57: 8827-38 (2014)


Article DOI: 10.1021/jm500850y
BindingDB Entry DOI: 10.7270/Q2KP83RX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422674
PNG
(CHEMBL607413 | UK-711)
Show SMILES CCC(CCN(O)C(C)=O)P(O)(O)=O
Show InChI InChI=1S/C7H16NO5P/c1-3-7(14(11,12)13)4-5-8(10)6(2)9/h7,10H,3-5H2,1-2H3,(H2,11,12,13)
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n/an/a 708n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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n/an/a 840n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)


Article DOI: 10.1021/ml100243r
BindingDB Entry DOI: 10.7270/Q2XD12NV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50422649
PNG
(CHEMBL607353)
Show SMILES ON(CCCP(O)(O)=O)C(=O)CNC(=O)CCCOc1ccccc1
Show InChI InChI=1S/C15H23N2O7P/c18-14(8-4-10-24-13-6-2-1-3-7-13)16-12-15(19)17(20)9-5-11-25(21,22)23/h1-3,6-7,20H,4-5,8-12H2,(H,16,18)(H2,21,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)


Article DOI: 10.1021/jm0491501
BindingDB Entry DOI: 10.7270/Q2VH5Q21
More data for this
Ligand-Target Pair
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