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Compile Data Set for Download or QSAR

Found 9 hits of ph data with Target = '1-deoxy-D-xylulose 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


(Escherichia coli)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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UniChem

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Article
PubMed
202n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59101
PNG
(Bi-ligand, 4)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)NCCSc3cc(nc(c3)C([O-])=O)C([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C21H17N3O8S3/c25-14-2-1-10(5-15(14)26)6-16-18(28)24(21(33)35-16)9-17(27)22-3-4-34-11-7-12(19(29)30)23-13(8-11)20(31)32/h1-2,5-8,25-26H,3-4,9H2,(H,22,27)(H,29,30)(H,31,32)/p-2/b16-6-
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PC sid
UniChem
Article
PubMed
7.90E+3n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59099
PNG
(Bi-ligand, 2)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CCCCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1O
Show InChI InChI=1S/C22H20Cl2N2O4S2/c23-15-6-4-14(9-16(15)24)12-25-20(29)3-1-2-8-26-21(30)19(32-22(26)31)11-13-5-7-17(27)18(28)10-13/h4-7,9-11,27-28H,1-3,8,12H2,(H,25,29)/b19-11-
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UniChem
Article
PubMed
1.00E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59098
PNG
(Bi-ligand, 1)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-
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Article
PubMed
>5.00E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84559
PNG
(Phosphate analogue, (s)-14)
Show SMILES ON1[C@H](COP(O)(O)=O)COC1=O
Show InChI InChI=1S/C4H8NO7P/c6-4-5(7)3(1-11-4)2-12-13(8,9)10/h3,7H,1-2H2,(H2,8,9,10)/t3-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
7.50E+5 -18.6n/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
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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CHEMBL
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Article
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)
BDBM84560
PNG
(Phosphate analogue, (S)-21)
Show SMILES OP(O)(=O)OC[C@@H]1COC(=O)N1
Show InChI InChI=1S/C4H8NO6P/c6-4-5-3(1-10-4)2-11-12(7,8)9/h3H,1-2H2,(H,5,6)(H2,7,8,9)/t3-/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
4.10E+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
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)
PDB
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UniChem
Article
PubMed
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
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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UniChem

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Article
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