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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'therisod' and Initial = 'm'   
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
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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3.25n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM50330438
PNG
(3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihyd...)
Show SMILES ON(CCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)
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13n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Helicobacter pylori)
BDBM50330438
PNG
(3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihyd...)
Show SMILES ON(CCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)
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13n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-mannosidase


(Homo sapiens (Human))
BDBM50070029
PNG
((2Z)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-...)
Show SMILES OCC1OC(=NOC(=O)Nc2ccccc2)C(O)C(O)C1O
Show InChI InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)
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25n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against beta-mannosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM50330436
PNG
(2-(hydroxy(3-hydroxypropyl)amino)-2-oxoethyl hydro...)
Show SMILES OCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H12NO7P/c7-3-1-2-6(9)5(8)4-13-14(10,11)12/h7,9H,1-4H2,(H2,10,11,12)
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170n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330438
PNG
(3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihyd...)
Show SMILES ON(CCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)
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200n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330434
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl hexan...)
Show SMILES CCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C12H24NO8P/c1-2-3-4-7-12(15)20-9-6-5-8-13(16)11(14)10-21-22(17,18)19/h16H,2-10H2,1H3,(H2,17,18,19)
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276n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330434
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl hexan...)
Show SMILES CCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C12H24NO8P/c1-2-3-4-7-12(15)20-9-6-5-8-13(16)11(14)10-21-22(17,18)19/h16H,2-10H2,1H3,(H2,17,18,19)
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280n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330439
PNG
(2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydr...)
Show SMILES OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H14NO7P/c8-4-2-1-3-7(10)6(9)5-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)
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297n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330439
PNG
(2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydr...)
Show SMILES OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H14NO7P/c8-4-2-1-3-7(10)6(9)5-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)
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300n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330436
PNG
(2-(hydroxy(3-hydroxypropyl)amino)-2-oxoethyl hydro...)
Show SMILES OCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H12NO7P/c7-3-1-2-6(9)5(8)4-13-14(10,11)12/h7,9H,1-4H2,(H2,10,11,12)
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400n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330435
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl dodec...)
Show SMILES CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-13-18(21)26-15-12-11-14-19(22)17(20)16-27-28(23,24)25/h22H,2-16H2,1H3,(H2,23,24,25)
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800n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330435
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl dodec...)
Show SMILES CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-13-18(21)26-15-12-11-14-19(22)17(20)16-27-28(23,24)25/h22H,2-16H2,1H3,(H2,23,24,25)
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815n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50070029
PNG
((2Z)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-...)
Show SMILES OCC1OC(=NOC(=O)Nc2ccccc2)C(O)C(O)C1O
Show InChI InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)
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2.50E+3n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against beta-glucosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167777
PNG
(2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...)
Show SMILES ONC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
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3.00E+3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50167777
PNG
(2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...)
Show SMILES ONC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
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3.00E+3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50167775
PNG
((Z)-2-amino-2-(hydroxyimino)ethyl hydrogen phospha...)
Show SMILES ONC(=N)COP(O)(O)=O
Show InChI InChI=1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)
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4.50E+3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167775
PNG
((Z)-2-amino-2-(hydroxyimino)ethyl hydrogen phospha...)
Show SMILES ONC(=N)COP(O)(O)=O
Show InChI InChI=1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)
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4.50E+3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Helicobacter pylori)
BDBM50330436
PNG
(2-(hydroxy(3-hydroxypropyl)amino)-2-oxoethyl hydro...)
Show SMILES OCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H12NO7P/c7-3-1-2-6(9)5(8)4-13-14(10,11)12/h7,9H,1-4H2,(H2,10,11,12)
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4.70E+3n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Beta-mannosidase


(Homo sapiens (Human))
BDBM50070028
PNG
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-...)
Show SMILES OCC1[O+]=C([N-]Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)C(O)C1O
Show InChI InChI=1S/C12H13N3O10/c16-4-8-9(17)10(18)11(19)12(24-8)13-25-7-2-1-5(14(20)21)3-6(7)15(22)23/h1-3,8-11,16-19H,4H2
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1.00E+4n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against beta-mannosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50330437
PNG
(1,6-di-O-phosphono-D-fructose | 2,3,4-trihydroxy-5...)
Show SMILES OC(COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-5,7-9H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,4-,5-/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Helicobacter pylori)
BDBM50330437
PNG
(1,6-di-O-phosphono-D-fructose | 2,3,4-trihydroxy-5...)
Show SMILES OC(COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-5,7-9H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,4-,5-/m1/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Beta-mannosidase


(Homo sapiens (Human))
BDBM50366566
PNG
(CHEMBL610071)
Show SMILES OCC(O)[C@H]1OC(=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4+,5+/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against beta-mannosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM50330437
PNG
(1,6-di-O-phosphono-D-fructose | 2,3,4-trihydroxy-5...)
Show SMILES OC(COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-5,7-9H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,4-,5-/m1/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50366565
PNG
(GLUCONOLACTONE)
Show SMILES OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against beta-glucosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class II


(Yersinia pestis)
BDBM50330437
PNG
(1,6-di-O-phosphono-D-fructose | 2,3,4-trihydroxy-5...)
Show SMILES OC(COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-5,7-9H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,4-,5-/m1/s1
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5.50E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis zinc dependent class 2 Fba expressed in Escherichia coli BL21(DE3)


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50330435
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl dodec...)
Show SMILES CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-13-18(21)26-15-12-11-14-19(22)17(20)16-27-28(23,24)25/h22H,2-16H2,1H3,(H2,23,24,25)
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6.70E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))
BDBM50070029
PNG
((2Z)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-...)
Show SMILES OCC1OC(=NOC(=O)Nc2ccccc2)C(O)C(O)C1O
Show InChI InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)
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7.50E+4n/an/an/an/an/an/an/an/a



S.E.S.N.A.B., Pole Sciences et Technologie, Universit� de La Rochelle. therisod@icmo.u-psud.fr

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against Alpha-glucosidase


Bioorg Med Chem Lett 8: 371-2 (1999)


Article DOI: 10.1016/s0960-894x(98)00031-6
BindingDB Entry DOI: 10.7270/Q2PN9642
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330437
PNG
(1,6-di-O-phosphono-D-fructose | 2,3,4-trihydroxy-5...)
Show SMILES OC(COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-5,7-9H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,4-,5-/m1/s1
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8.50E+4n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50167772
PNG
(2-hydrazinyl-2-oxoethyl hydrogen phosphate | CHEMB...)
Show SMILES NNC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H7N2O5P/c3-4-2(5)1-9-10(6,7)8/h1,3H2,(H,4,5)(H2,6,7,8)
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1.11E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167772
PNG
(2-hydrazinyl-2-oxoethyl hydrogen phosphate | CHEMB...)
Show SMILES NNC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H7N2O5P/c3-4-2(5)1-9-10(6,7)8/h1,3H2,(H,4,5)(H2,6,7,8)
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1.11E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167776
PNG
((2-Hydroxycarbamoyl-ethyl)-phosphonic acid | 3-(hy...)
Show SMILES ONC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)
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1.59E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50167776
PNG
((2-Hydroxycarbamoyl-ethyl)-phosphonic acid | 3-(hy...)
Show SMILES ONC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)
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1.60E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50364829
PNG
(CHEMBL1952347)
Show SMILES ON(CCCCC(C(O)=O)C([O-])=O)C(=O)COP(O)([O-])=O
Show InChI InChI=1S/C9H16NO10P/c11-7(5-20-21(17,18)19)10(16)4-2-1-3-6(8(12)13)9(14)15/h6,16H,1-5H2,(H,12,13)(H,14,15)(H2,17,18,19)/p-2
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2.57E+5n/an/an/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50198029
PNG
(CHEMBL390655 | hydrogen [1-azaniumyl-2-(hydroxycar...)
Show SMILES [NH3+]C(CC(=O)NO)P(O)([O-])=O
Show InChI InChI=1S/C3H9N2O5P/c4-2(11(8,9)10)1-3(6)5-7/h2,7H,1,4H2,(H,5,6)(H2,8,9,10)
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>5.00E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50364830
PNG
(CHEMBL1952348)
Show SMILES ON(CCCCOP(O)([O-])=O)C(=O)CC(C(O)=O)C([O-])=O
Show InChI InChI=1S/C9H16NO10P/c11-7(5-6(8(12)13)9(14)15)10(16)3-1-2-4-20-21(17,18)19/h6,16H,1-5H2,(H,12,13)(H,14,15)(H2,17,18,19)/p-2
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5.00E+5n/an/an/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50330434
PNG
(4-(N-hydroxy-2-(phosphonooxy)acetamido)butyl hexan...)
Show SMILES CCCCCC(=O)OCCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C12H24NO8P/c1-2-3-4-7-12(15)20-9-6-5-8-13(16)11(14)10-21-22(17,18)19/h16H,2-10H2,1H3,(H2,17,18,19)
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8.50E+5n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50198028
PNG
(hydrogen 1-hydroxy-3-(hydroxyamino)-3-oxopropylpho...)
Show SMILES ONC(=O)CC(=O)P(O)(O)[O-]
Show InChI InChI=1S/C3H7NO6P/c5-2(4-7)1-3(6)11(8,9)10/h7-9,11H,1H2,(H,4,5)/q-1
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>1.00E+6n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of triosephosphate isomerase


Bioorg Med Chem Lett 17: 410-3 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.030
BindingDB Entry DOI: 10.7270/Q2639QK7
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50364831
PNG
(CHEMBL1952349)
Show SMILES OCC(=O)N(O)CCCCOP(O)([O-])=O
Show InChI InChI=1S/C6H14NO7P/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)/p-1
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>1.00E+6n/an/an/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50330436
PNG
(2-(hydroxy(3-hydroxypropyl)amino)-2-oxoethyl hydro...)
Show SMILES OCCCN(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H12NO7P/c7-3-1-2-6(9)5(8)4-13-14(10,11)12/h7,9H,1-4H2,(H2,10,11,12)
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2.50E+6n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 3.20n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-bisphosphate aldolase


(Candida albicans)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 4.80n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class II


(Yersinia pestis)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 36n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis zinc dependent class 2 Fba expressed in Escherichia coli BL21(DE3)


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


(Helicobacter pylori)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 131n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50330433
PNG
(4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydr...)
Show SMILES ON(CCCCOP(O)(O)=O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.12E+5n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167773
PNG
(CHEMBL196558 | [2-(N-Hydroxycarbamimidoyl)-ethyl]-...)
Show SMILES ONC(=N)CCP(O)(O)=O
Show InChI InChI=1S/C3H9N2O4P/c4-3(5-6)1-2-10(7,8)9/h6H,1-2H2,(H2,4,5)(H2,7,8,9)
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.60E+6n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Oryctolagus cuniculus)
BDBM50167774
PNG
((2-Hydrazinocarbonyl-ethyl)-phosphonic acid | CHEM...)
Show SMILES NNC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C3H9N2O4P/c4-5-3(6)1-2-10(7,8)9/h1-2,4H2,(H,5,6)(H2,7,8,9)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70E+7n/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rabbit muscle triose-phosphate isomerase


Bioorg Med Chem Lett 15: 2906-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.061
BindingDB Entry DOI: 10.7270/Q25M6589
More data for this
Ligand-Target Pair