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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'haymond' and Initial = 'a'   
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, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#8])-[#6]-[#6]-[#6]P([#8])([#8-])=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)/p-1
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n/an/a 23n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#8])-[#6]-[#6]-[#6]P([#8])([#8-])=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)/p-1
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n/an/a 24n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50028309
PNG
(Fosmidomycin Sodium)
Show SMILES [Na+].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 34n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50028309
PNG
(Fosmidomycin Sodium)
Show SMILES [Na+].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 64n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459310
PNG
(CHEMBL4207168)
Show SMILES [Na;v0+].[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6]=O
Show InChI InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/p-1/b3-1+
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n/an/a 92n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
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...


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
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=1S/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...


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
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50445564
PNG
(CHEMBL3103256)
Show SMILES CC(=O)N(O)CC=CP(O)([O-])=O |w:6.5|
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 206n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
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


(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


Bioorg Med Chem Lett 24: 649-53 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.067
BindingDB Entry DOI: 10.7270/Q24Q7WGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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...


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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50445564
PNG
(CHEMBL3103256)
Show SMILES CC(=O)N(O)CC=CP(O)([O-])=O |w:6.5|
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


Bioorg Med Chem Lett 24: 649-53 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.067
BindingDB Entry DOI: 10.7270/Q24Q7WGS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
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 1.15E+3n/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
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459307
PNG
(CHEMBL4215008)
Show SMILES [Na;v0+].[#6]-[#6](-[#6])-c1ccc(-[#6]-[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6](-[#6])=O)cc1
Show InChI InChI=1S/C15H22NO5P/c1-12(2)15-7-5-14(6-8-15)11-21-16(13(3)17)9-4-10-22(18,19)20/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20)/p-1/b10-4+
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n/an/a 2.11E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
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 2.39E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Dxr


Bioorg Med Chem Lett 24: 649-53 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.067
BindingDB Entry DOI: 10.7270/Q24Q7WGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459312
PNG
(CHEMBL4210088)
Show SMILES [Na;v0+].[#6]-[#6](-[#8]-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#6](-[#6])=O)-c1ccccc1
Show InChI InChI=1S/C13H18NO5P.Na/c1-11(13-7-4-3-5-8-13)19-14(12(2)15)9-6-10-20(16,17)18;/h3-8,10-11H,9H2,1-2H3,(H2,16,17,18);/q;+1/p-1/b10-6+;
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n/an/a 2.54E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459308
PNG
(CHEMBL4202817)
Show SMILES [Na;v0+].[#6]-[#6](=O)-[#7](-[#6]\[#6]=[#6]\P([#8])([#8-])=O)-[#8]-[#6]-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H20NO5P/c1-15(20)19(12-5-13-25(21,22)23)24-14-16-8-10-18(11-9-16)17-6-3-2-4-7-17/h2-11,13H,12,14H2,1H3,(H2,21,22,23)/p-1/b13-5+
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n/an/a 4.53E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50081650
PNG
(CHEMBL3422256)
Show SMILES [Na+].CN(O)C(=O)CC(CCCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C15H24NO5P.Na/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13;/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21);/q;+1/p-1
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n/an/a 6.67E+3n/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...


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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50081647
PNG
(CHEMBL3422252)
Show SMILES CC(CC(=O)N(C)O)CP(O)(O)=O
Show InChI InChI=1S/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 7.13E+3n/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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50081649
PNG
(CHEMBL3422255)
Show SMILES [Na+].CN(O)C(=O)CC(CCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/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 1.04E+4n/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
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459309
PNG
(CHEMBL4211531)
Show SMILES N.N.COC(=O)N(O)C\C=C\P(O)(O)=O
Show InChI InChI=1S/C5H10NO6P/c1-12-5(7)6(8)3-2-4-13(9,10)11/h2,4,8H,3H2,1H3,(H2,9,10,11)/b4-2+
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n/an/a 1.45E+4n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01026
BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50081648
PNG
(CHEMBL3422254)
Show SMILES [Na+].CN(O)C(=O)CC(CCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C13H20NO5P/c1-14(16)13(15)9-12(10-20(17,18)19)8-7-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H2,17,18,19)/p-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.14E+4n/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...


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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50081650
PNG
(CHEMBL3422256)
Show SMILES [Na+].CN(O)C(=O)CC(CCCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C15H24NO5P.Na/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13;/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21);/q;+1/p-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.73E+5n/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