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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'risseeuw' and Initial = 'md'   
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
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359625
PNG
(CHEMBL1928435)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=S
Show InChI InChI=1S/C18H18ClF3N4O3S2/c1-8-7-26(17(28)25-15(8)30)14-5-12(27)13(29-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,30)/t12-,13+,14-/m0/s1
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170n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50156570
PNG
(1-[3-aminomethyl-3-deoxy-2-O-,6-N-(thiocarbonyl)-b...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@@H]23)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H15N3O5S/c1-5-3-15(11(18)14-9(5)17)10-8-6(7(4-16)19-10)2-13-12(21)20-8/h3,6-8,10,16H,2,4H2,1H3,(H,13,21)(H,14,17,18)/t6-,7-,8-,10-/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424079
PNG
(CHEMBL2314750)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCC#N)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H15N3O4/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(19-10)3-2-4-13/h6,8-10,16H,2-3,5H2,1H3,(H,14,17,18)/t8-,9+,10+/m0/s1
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4.80E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424078
PNG
(CHEMBL2314751)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H16N6O4/c1-6-5-18(12(21)13-11(6)20)10-4-7(19)8(22-10)2-3-9-14-16-17-15-9/h5,7-8,10,19H,2-4H2,1H3,(H,13,20,21)(H,14,15,16,17)/t7-,8+,10+/m0/s1
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7.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132286
PNG
((R)-5-Hydroxymethyl-1-((4S,5R)-4-hydroxy-5-methylp...)
Show SMILES OCc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by HPLC analysis


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424080
PNG
(CHEMBL2314749)
Show SMILES CNS(=O)(=O)CC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H19N3O6S/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(21-10)3-4-22(19,20)13-2/h6,8-10,13,16H,3-5H2,1-2H3,(H,14,17,18)/t8-,9+,10+/m0/s1
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2.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424081
PNG
(CHEMBL2314748)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCS(C)(=O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H18N2O6S/c1-7-6-14(12(17)13-11(7)16)10-5-8(15)9(20-10)3-4-21(2,18)19/h6,8-10,15H,3-5H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1
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3.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 0.00100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

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)

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)

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)

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 CN(O)C(=O)CC(CCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C14H22NO5P.Na/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);/q;+1/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)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299754
PNG
(CHEMBL577370 | N-((1S,3R,4S,5R,6R,7S)-4,5-Dihydrox...)
Show SMILES OC[C@H]1O[C@@H]2[C@@H](NC(=O)CCCCOCC34CC5CC(CC(C5)C3)C4)[C@@H]2[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H37NO6/c25-11-16-20(27)21(28)18-19(22(18)30-16)24-17(26)3-1-2-4-29-12-23-8-13-5-14(9-23)7-15(6-13)10-23/h13-16,18-22,25,27-28H,1-12H2,(H,24,26)/t13?,14?,15?,16-,18?,19+,20-,21-,22+,23?/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299753
PNG
(CHEMBL584580 | N-((1S,3R,4S,5R,6R,7S)-4,5-Dihydrox...)
Show SMILES CCCC(=O)N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C11H19NO5/c1-2-3-6(14)12-8-7-10(16)9(15)5(4-13)17-11(7)8/h5,7-11,13,15-16H,2-4H2,1H3,(H,12,14)/t5-,7-,8+,9-,10-,11+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299752
PNG
((1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl...)
Show SMILES OC[C@H]1O[C@@H]2[C@@H](NCCCCCOCC34CC5CC(CC(C5)C3)C4)[C@@H]2[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H39NO5/c25-12-17-20(26)21(27)18-19(22(18)29-17)24-4-2-1-3-5-28-13-23-9-14-6-15(10-23)8-16(7-14)11-23/h14-22,24-27H,1-13H2/t14?,15?,16?,17-,18?,19+,20-,21-,22+,23?/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299751
PNG
((1S,3R,4S,5R,6R,7S)-N-butyl-4,5-dihydroxy-3-(hydro...)
Show SMILES CCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7)8/h6-15H,2-5H2,1H3/t6-,7?,8+,9-,10-,11+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299750
PNG
((1S,3R,4S,5R,6R,7S)-4,5-Dihydroxy-3-(hydroxymethyl...)
Show SMILES N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C7H13NO4/c8-4-3-6(11)5(10)2(1-9)12-7(3)4/h2-7,9-11H,1,8H2/t2-,3?,4+,5-,6-,7+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299754
PNG
(CHEMBL577370 | N-((1S,3R,4S,5R,6R,7S)-4,5-Dihydrox...)
Show SMILES OC[C@H]1O[C@@H]2[C@@H](NC(=O)CCCCOCC34CC5CC(CC(C5)C3)C4)[C@@H]2[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H37NO6/c25-11-16-20(27)21(28)18-19(22(18)30-16)24-17(26)3-1-2-4-29-12-23-8-13-5-14(9-23)7-15(6-13)10-23/h13-16,18-22,25,27-28H,1-12H2,(H,24,26)/t13?,14?,15?,16-,18?,19+,20-,21-,22+,23?/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299752
PNG
((1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl...)
Show SMILES OC[C@H]1O[C@@H]2[C@@H](NCCCCCOCC34CC5CC(CC(C5)C3)C4)[C@@H]2[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H39NO5/c25-12-17-20(26)21(27)18-19(22(18)29-17)24-4-2-1-3-5-28-13-23-9-14-6-15(10-23)8-16(7-14)11-23/h14-22,24-27H,1-13H2/t14?,15?,16?,17-,18?,19+,20-,21-,22+,23?/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299753
PNG
(CHEMBL584580 | N-((1S,3R,4S,5R,6R,7S)-4,5-Dihydrox...)
Show SMILES CCCC(=O)N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C11H19NO5/c1-2-3-6(14)12-8-7-10(16)9(15)5(4-13)17-11(7)8/h5,7-11,13,15-16H,2-4H2,1H3,(H,12,14)/t5-,7-,8+,9-,10-,11+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299750
PNG
((1S,3R,4S,5R,6R,7S)-4,5-Dihydroxy-3-(hydroxymethyl...)
Show SMILES N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C7H13NO4/c8-4-3-6(11)5(10)2(1-9)12-7(3)4/h2-7,9-11H,1,8H2/t2-,3?,4+,5-,6-,7+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299751
PNG
((1S,3R,4S,5R,6R,7S)-N-butyl-4,5-dihydroxy-3-(hydro...)
Show SMILES CCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Show InChI InChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7)8/h6-15H,2-5H2,1H3/t6-,7?,8+,9-,10-,11+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

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)

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)

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)

More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50081649
PNG
(CHEMBL3422255)
Show SMILES CN(O)C(=O)CC(CCCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C14H22NO5P.Na/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);/q;+1/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)

More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50081648
PNG
(CHEMBL3422254)
Show SMILES CN(O)C(=O)CC(CCc1ccccc1)CP(O)([O-])=O
Show InChI InChI=1S/C13H20NO5P.Na/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);/q;+1/p-1
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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)

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
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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)

More data for this
Ligand-Target Pair