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PubMed code 21561155

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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


(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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
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



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...


J Med Chem 54: 4721-34 (2011)


Article DOI: 10.1021/jm200363d
BindingDB Entry DOI: 10.7270/Q2NK3FCT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%