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PubMed code 23819803

Compile data set for download or QSAR
Found 32 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)		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



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate assessed as formation of MEP measured every 5 secs for 180 secs by spectrophotome...

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437793
PNG
(CHEMBL2407193)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-5-4-14(9-17(16)21)18(31(28,29)30)6-7-25(27)19(26)15-3-1-2-13(8-15)10-24-12-22-11-23-24/h1-5,8-9,11-12,18,27H,6-7,10H2,(H2,28,29,30)
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n/an/a 140n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437797
PNG
(CHEMBL2407184)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)
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n/an/a 320n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437803
PNG
(CHEMBL2407185)
Show SMILES Cc1ccccc1C(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C17H18Cl2NO5P/c1-11-4-2-3-5-13(11)17(21)20(22)9-8-16(26(23,24)25)12-6-7-14(18)15(19)10-12/h2-7,10,16,22H,8-9H2,1H3,(H2,23,24,25)
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n/an/a 830n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437792
PNG
(CHEMBL2407194)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccc(Cn2cncn2)cc1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-15(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)14-3-1-13(2-4-14)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437806
PNG
(CHEMBL2407346)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1cccnc1
Show InChI InChI=1S/C9H13N2O5P/c12-9(8-3-1-4-10-7-8)11(13)5-2-6-17(14,15)16/h1,3-4,7,13H,2,5-6H2,(H2,14,15,16)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437804
PNG
(CHEMBL2407348)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C14H16NO5P/c16-14(15(17)8-3-9-21(18,19)20)13-7-6-11-4-1-2-5-12(11)10-13/h1-2,4-7,10,17H,3,8-9H2,(H2,18,19,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		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 2.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437805
PNG
(CHEMBL2407347)
Show SMILES NC(=O)c1cncc(c1)C(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C10H14N3O6P/c11-9(14)7-4-8(6-12-5-7)10(15)13(16)2-1-3-20(17,18)19/h4-6,16H,1-3H2,(H2,11,14)(H2,17,18,19)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437801
PNG
(CHEMBL2407188)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1Cc1cccs1
Show InChI InChI=1S/C21H20Cl2NO5PS/c22-18-8-7-15(13-19(18)23)20(30(27,28)29)9-10-24(26)21(25)17-6-2-1-4-14(17)12-16-5-3-11-31-16/h1-8,11,13,20,26H,9-10,12H2,(H2,27,28,29)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437796
PNG
(CHEMBL2407187)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H15Cl2F3NO6P/c18-12-6-5-10(9-13(12)19)15(30(26,27)28)7-8-23(25)16(24)11-3-1-2-4-14(11)29-17(20,21)22/h1-6,9,15,25H,7-8H2,(H2,26,27,28)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437802
PNG
(CHEMBL2407186)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H15Cl2F3NO5P/c18-13-6-5-10(9-14(13)19)15(29(26,27)28)7-8-23(25)16(24)11-3-1-2-4-12(11)17(20,21)22/h1-6,9,15,25H,7-8H2,(H2,26,27,28)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437794
PNG
(CHEMBL2407192)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1Cn1cncn1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437795
PNG
(CHEMBL2407189)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437800
PNG
(CHEMBL2407190)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C22H20Cl2NO5P/c23-19-11-10-16(14-20(19)24)21(31(28,29)30)12-13-25(27)22(26)18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-11,14,21,27H,12-13H2,(H2,28,29,30)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437808
PNG
(CHEMBL2407195)
Show SMILES CCC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C6H14NO5P/c1-2-6(8)7(9)4-3-5-13(10,11)12/h9H,2-5H2,1H3,(H2,10,11,12)
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n/an/a 2.72E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437807
PNG
(CHEMBL2407196)
Show SMILES ON(CCCP(O)(O)=O)C(=O)c1ccco1
Show InChI InChI=1S/C8H12NO6P/c10-8(7-3-1-5-15-7)9(11)4-2-6-16(12,13)14/h1,3,5,11H,2,4,6H2,(H2,12,13,14)
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n/an/a 4.87E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437798
PNG
(CHEMBL2407349)
Show SMILES ON(CCCP(O)(O)=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C11H16NO5P/c13-11(9-10-5-2-1-3-6-10)12(14)7-4-8-18(15,16)17/h1-3,5-6,14H,4,7-9H2,(H2,15,16,17)
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n/an/a 6.77E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437799
PNG
(CHEMBL2407191)
Show SMILES CC(=O)Oc1cccc(c1)C(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C18H18Cl2NO7P/c1-11(22)28-14-4-2-3-13(9-14)18(23)21(24)8-7-17(29(25,26)27)12-5-6-15(19)16(20)10-12/h2-6,9-10,17,24H,7-8H2,1H3,(H2,25,26,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50422660
PNG
(CHEMBL607357)
Show SMILES ON(CCCP(O)(O)=O)C(=O)C1CC1
Show InChI InChI=1S/C7H14NO5P/c9-7(6-2-3-6)8(10)4-1-5-14(11,12)13/h6,10H,1-5H2,(H2,11,12,13)
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n/an/a 1.56E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		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>2.00E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50422642
PNG
(CHEMBL607355)
Show SMILES ON(CCCP(O)(O)=O)C(=O)CNC(=O)C1CC1
Show InChI InChI=1S/C9H17N2O6P/c12-8(6-10-9(13)7-2-3-7)11(14)4-1-5-18(15,16)17/h7,14H,1-6H2,(H,10,13)(H2,15,16,17)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437792
PNG
(CHEMBL2407194)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccc(Cn2cncn2)cc1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-15(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)14-3-1-13(2-4-14)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)
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n/an/an/a 200n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437795
PNG
(CHEMBL2407189)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)
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n/an/an/a 90n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
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/an/a 40n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437797
PNG
(CHEMBL2407184)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)
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n/an/an/a 210n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437793
PNG
(CHEMBL2407193)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-5-4-14(9-17(16)21)18(31(28,29)30)6-7-25(27)19(26)15-3-1-2-13(8-15)10-24-12-22-11-23-24/h1-5,8-9,11-12,18,27H,6-7,10H2,(H2,28,29,30)
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n/an/an/a 170n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
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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n/an/an/a 360n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437796
PNG
(CHEMBL2407187)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C17H15Cl2F3NO6P/c18-12-6-5-10(9-13(12)19)15(30(26,27)28)7-8-23(25)16(24)11-3-1-2-4-14(11)29-17(20,21)22/h1-6,9,15,25H,7-8H2,(H2,26,27,28)
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Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437794
PNG
(CHEMBL2407192)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C(=O)c1ccccc1Cn1cncn1
Show InChI InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)
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Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
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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n/an/an/a 120n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)		BDBM50437798
PNG
(CHEMBL2407349)
Show SMILES ON(CCCP(O)(O)=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C11H16NO5P/c13-11(9-10-5-2-1-3-6-10)12(14)7-4-8-18(15,16)17/h1-3,5-6,14H,4,7-9H2,(H2,15,16,17)
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Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2

J Med Chem 56: 6190-9 (2013)


Article DOI: 10.1021/jm4006498
BindingDB Entry DOI: 10.7270/Q2S183W1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%