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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 154.1
BDBM152419
Purchase
Wt: 169.1
BDBM152420
Wt: 151.1
BDBM152426
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Wt: 167.1
BDBM152427
Wt: 167.1
BDBM152428
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Wt: 169.1
BDBM152431
Wt: 110.0
BDBM84557
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Wt: 181.1
BDBM84558
Wt: 139.0
BDBM50032981
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Wt: 167.1
BDBM50149225
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Wt: 180.2
BDBM50335489
Wt: 173.1
BDBM50335490
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Wt: 173.1
BDBM50335491
Wt: 173.1
BDBM50335492
Wt: 174.0
BDBM50347582
Displayed 1 to 15 (of 183 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 21 hits in this display   
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)
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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Article
PubMed
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


(Escherichia coli)
BDBM152420
PNG
((E)-2,4,5-Trihydroxybenzaldehyde oxime (7))
Show SMILES O\N=C\c1cc(O)c(O)cc1O
Show InChI InChI=1S/C7H7NO4/c9-5-2-7(11)6(10)1-4(5)3-8-12/h1-3,9-12H/b8-3+
PDB
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PubMed
2.60E+3n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
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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PubMed
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)
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)
PDB
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KEGG

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B.MOAD
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UniChem
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PubMed
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


(Escherichia coli)
BDBM152419
PNG
(2,4,5-trihydroxybenzaldehyde (6))
Show SMILES Oc1cc(O)c(C=O)cc1O
Show InChI InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
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>7.50E+4n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152426
PNG
((E)-2-Hydroxybenzaldehyde O-methyl oxime (14))
Show SMILES CO\N=C\c1ccccc1O
Show InChI InChI=1S/C8H9NO2/c1-11-9-6-7-4-2-3-5-8(7)10/h2-6,10H,1H3/b9-6+
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>2.00E+5n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50149225
PNG
(3,4-Dihydroxy-benzaldehyde O-methyl-oxime | CHEMBL...)
Show SMILES CO\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H9NO3/c1-12-9-5-6-2-3-7(10)8(11)4-6/h2-5,10-11H,1H3/b9-5+
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PubMed
>2.00E+5n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152427
PNG
((E)-2,5-Dihydroxybenzaldehyde O-methyl oxime (15))
Show SMILES CO\N=C\c1cc(O)ccc1O
Show InChI InChI=1S/C8H9NO3/c1-12-9-5-6-4-7(10)2-3-8(6)11/h2-5,10-11H,1H3/b9-5+
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>2.00E+5n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152431
PNG
((E)-Uracil-6-carbaldehyde O-methyl oxime (19))
Show SMILES CO\N=C\c1cc(=O)[nH]c(=O)[nH]1
Show InChI InChI=1S/C6H7N3O3/c1-12-7-3-4-2-5(10)9-6(11)8-4/h2-3H,1H3,(H2,8,9,10,11)/b7-3+
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>2.00E+5n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152428
PNG
((E)-2,4-Dihydroxybenzaldehyde O-methyl oxime (16))
Show SMILES CO\N=C\c1ccc(O)cc1O
Show InChI InChI=1S/C8H9NO3/c1-12-9-5-6-2-3-7(10)4-8(6)11/h2-5,10-11H,1H3/b9-5+
PDB
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PubMed
>2.00E+5n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 然), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50032981
PNG
((3-Amino-propyl)-phosphonic acid | CHEMBL286077 | ...)
Show SMILES NCCCP(O)(O)=O
Show InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
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PubMed
4.00E+6 -14.2n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84558
PNG
(Phosphate analogue, 9)
Show SMILES CC(=O)NCCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)
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6.50E+6 -13.0n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
Fe(3+)-Zn(2+) purple acid phosphatase


(Phaseolus vulgaris)
BDBM84557
PNG
(Phosphate analogue, 6)
Show SMILES CCP(O)(O)=O
Show InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
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7.60E+6n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of red kidney beans purple acid phosphatase


Eur J Med Chem 76: 132-44 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.008
BindingDB Entry DOI: 10.7270/Q2T43VM0
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84557
PNG
(Phosphate analogue, 6)
Show SMILES CCP(O)(O)=O
Show InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
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PubMed
1.80E+7 -10.4n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
GABA-B receptor 1/2


(Rattus norvegicus)
BDBM50032981
PNG
((3-Amino-propyl)-phosphonic acid | CHEMBL286077 | ...)
Show SMILES NCCCP(O)(O)=O
Show InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes


Bioorg Med Chem Lett 3: 515-518 (1993)


Article DOI: 10.1016/S0960-894X(01)81218-X
BindingDB Entry DOI: 10.7270/Q2BR8S4N
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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Article
PubMed
n/an/a 4.60E+3n/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)
GABA-B receptor 1/2


(Rattus norvegicus)
BDBM50032981
PNG
((3-Amino-propyl)-phosphonic acid | CHEMBL286077 | ...)
Show SMILES NCCCP(O)(O)=O
Show InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
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n/an/a 6.81E+3n/an/an/an/an/an/a



CIBA-GEIGY AG

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGP-27,492 binding to Gamma-aminobutyric acid type B receptor of rat cortex


J Med Chem 38: 3297-312 (1995)


Article DOI: 10.1021/jm00017a015
BindingDB Entry DOI: 10.7270/Q2N58KDP
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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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n/an/a 7.10E+3n/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)
BDBM50335491
PNG
(CHEMBL1651841 | Pyridin-3-ylmethylphosphonic acid)
Show SMILES OP(O)(=O)Cc1cccnc1
Show InChI InChI=1S/C6H8NO3P/c8-11(9,10)5-6-2-1-3-7-4-6/h1-4H,5H2,(H2,8,9,10)
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n/an/a 1.00E+4n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50149225
PNG
(3,4-Dihydroxy-benzaldehyde O-methyl-oxime | CHEMBL...)
Show SMILES CO\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H9NO3/c1-12-9-5-6-2-3-7(10)8(11)4-6/h2-5,10-11H,1H3/b9-5+
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n/an/a 4.10E+4n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Src tyrosine kinase


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50335489
PNG
(CHEMBL1651839 | N-Hydroxyl-N-[3-(pyridin-4-yl)prop...)
Show SMILES ON(CCCc1ccncc1)C=O
Show InChI InChI=1S/C9H12N2O2/c12-8-11(13)7-1-2-9-3-5-10-6-4-9/h3-6,8,13H,1-2,7H2
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n/an/a>1.00E+5n/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