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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'hannaert' and Initial = 'v'   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.000340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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30n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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37n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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60n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398390
PNG
(CHEMBL2177120)
Show SMILES CCc1cc(ccc1NCc1cnc2nc(N)nc(N)c2n1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-10-15(21(32)31-8-6-14(7-9-31)22(33)34-2)4-5-17(13)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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78n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398389
PNG
(CHEMBL2178601)
Show SMILES CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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180n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398396
PNG
(CHEMBL2178600)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cn1
Show InChI InChI=1S/C20H23N9O3/c1-32-19(31)11-4-6-29(7-5-11)18(30)14-3-2-12(8-24-14)23-9-13-10-25-17-15(26-13)16(21)27-20(22)28-17/h2-3,8,10-11,23H,4-7,9H2,1H3,(H4,21,22,25,27,28)
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210n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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390n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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590n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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600n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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800n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43835
PNG
(Glucosamine derivative, 8 | MLS000582359 | N-cyclo...)
Show SMILES [O-][N+](=O)c1ccc(N2CCCCC2)c(c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C18H25N3O3/c22-18(19-14-7-3-1-4-8-14)16-13-15(21(23)24)9-10-17(16)20-11-5-2-6-12-20/h9-10,13-14H,1-8,11-12H2,(H,19,22)
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2.80E+3 -31.7 5.00E+5n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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4.17E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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4.33E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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4.68E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43833
PNG
(2-hydroxy-N''''-(3-keto-5,5-dimethyl-cyclohexen-1-...)
Show SMILES CC1(C)CC(=O)C=C(C1)NNC(=O)c1ccccc1O |c:6|
Show InChI InChI=1S/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)
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8.00E+3 -29.1 2.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320388
PNG
(CHEMBL1083627 | polysin)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]1Cc1cc3ccccc3n21 |r|
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320385
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21 |r|
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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1.00E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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1.54E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43832
PNG
(2-phenylcyclopropane-1,1-dicarboxylic acid diethyl...)
Show SMILES CCOC(=O)C1(CC1c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C15H18O4/c1-3-18-13(16)15(14(17)19-4-2)10-12(15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
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1.90E+4 -26.9 4.00E+5n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43834
PNG
(2-methoxy-4-[[4-(4-methylphenyl)-1-piperazinyl]met...)
Show SMILES COc1cc(CN2CCN(CC2)c2ccc(C)cc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3
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2.50E+4 -26.3 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43838
PNG
(4-O-[5-bromo-2-cyclopropyl-3-(4-methoxyphenyl)-7-m...)
Show SMILES COC(=O)CCC(=O)OC1(C)C(=O)C(Br)=C2C=C(N(C=C2C1=O)C1CC1)c1ccc(OC)cc1 |c:16,19,t:14|
Show InChI InChI=1S/C25H24BrNO7/c1-25(34-21(29)11-10-20(28)33-3)23(30)18-13-27(15-6-7-15)19(12-17(18)22(26)24(25)31)14-4-8-16(32-2)9-5-14/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3
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3.00E+4 -25.8 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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6.40E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43837
PNG
((4S,5R,6R)-1-(2-ethoxy-2-keto-ethyl)-2-keto-6-meth...)
Show SMILES CCOC(=O)CN1[C@H](C)[C@@H]([C@H](CCc2ccccc2)NC1=O)C(=O)OC
Show InChI InChI=1S/C19H26N2O5/c1-4-26-16(22)12-21-13(2)17(18(23)25-3)15(20-19(21)24)11-10-14-8-6-5-7-9-14/h5-9,13,15,17H,4,10-12H2,1-3H3,(H,20,24)/t13-,15+,17+/m1/s1
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7.00E+4 -23.7 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43836
PNG
(Glucosamine derivative, 9 | MLS000580208 | N-(2,5-...)
Show SMILES COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C24H21N3O5S/c1-31-17-12-13-21(32-2)20(15-17)26-24(28)18-9-3-4-10-19(18)27-33(29,30)22-11-5-7-16-8-6-14-25-23(16)22/h3-15,27H,1-2H3,(H,26,28)
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1.00E+5 -22.8 4.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43829
PNG
(Glucosamine derivative, 2 | MLS000568543 | SMR0001...)
Show SMILES Oc1ccccc1N1CCN(CC1)C(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C20H19N3O2/c24-19-8-4-3-7-18(19)22-11-13-23(14-12-22)20(25)17-10-9-15-5-1-2-6-16(15)21-17/h1-10,24H,11-14H2
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1.00E+5 -22.8 6.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43830
PNG
(5-(amoxymethyl)-3-[2-[(4-phenylthiazol-2-yl)hydraz...)
Show SMILES CCCCCOCC1CC(CC(C)N=Nc2nc(cs2)-c2ccccc2)C(=O)O1 |w:13.12|
Show InChI InChI=1S/C22H29N3O3S/c1-3-4-8-11-27-14-19-13-18(21(26)28-19)12-16(2)24-25-22-23-20(15-29-22)17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,3-4,8,11-14H2,1-2H3
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1.05E+5 -22.7 4.50E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43831
PNG
(5-(4-fluorobenzyl)-4-keto-6,7-dihydropyrazolo[1,5-...)
Show SMILES COC(=O)c1cc2C(=O)N(Cc3ccc(F)cc3)CCn2n1
Show InChI InChI=1S/C15H14FN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-2-4-11(16)5-3-10/h2-5,8H,6-7,9H2,1H3
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1.14E+5 -22.5 1.80E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030947
PNG
(CHEMBL331845 | N-[2-(6-Amino-purin-9-yl)-4-hydroxy...)
Show SMILES COc1cccc(c1)C(=O)NC1C(O)C(CO)OC1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H20N6O5/c1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24/h2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21)
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n/an/a 300n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Leishmania mexicana


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030949
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-y...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc12)-c1cccs1
Show InChI InChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)7-2-1-3-24-7)14-10(22)9(21)6(4-20)23-14/h1-3,5-6,9-10,14,20-22H,4H2,(H2,15,16,17)/t6-,9-,10-,14-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Leishmania mexicana


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030949
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-y...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc12)-c1cccs1
Show InChI InChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)7-2-1-3-24-7)14-10(22)9(21)6(4-20)23-14/h1-3,5-6,9-10,14,20-22H,4H2,(H2,15,16,17)/t6-,9-,10-,14-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyd 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030949
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-y...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc12)-c1cccs1
Show InChI InChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)7-2-1-3-24-7)14-10(22)9(21)6(4-20)23-14/h1-3,5-6,9-10,14,20-22H,4H2,(H2,15,16,17)/t6-,9-,10-,14-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldoloase, glycosomal


(Trypanosoma brucei brucei)
BDBM50380323
PNG
(CHEMBL2017785)
Show SMILES CO[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O |r|
Show InChI InChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 ...


ACS Med Chem Lett 2: 804-808 (2011)


Article DOI: 10.1021/ml200129s
BindingDB Entry DOI: 10.7270/Q28S4QXB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030947
PNG
(CHEMBL331845 | N-[2-(6-Amino-purin-9-yl)-4-hydroxy...)
Show SMILES COc1cccc(c1)C(=O)NC1C(O)C(CO)OC1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H20N6O5/c1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24/h2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50037775
PNG
(CHEMBL121204 | Thiophene-2-carboxylic acid [2-(6-a...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1NC(=O)c1cccs1
Show InChI InChI=1S/C15H16N6O4S/c16-12-10-13(18-5-17-12)21(6-19-10)15-9(11(23)7(4-22)25-15)20-14(24)8-2-1-3-26-8/h1-3,5-7,9,11,15,22-23H,4H2,(H,20,24)(H2,16,17,18)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Leishmania mexicana


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50037777
PNG
(CHEMBL120653 | N-[2-(6-Amino-purin-9-yl)-4-hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1NC(=O)c1ccccc1
Show InChI InChI=1S/C17H18N6O4/c18-14-12-15(20-7-19-14)23(8-21-12)17-11(13(25)10(6-24)27-17)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Leishmania mexicana


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50037775
PNG
(CHEMBL121204 | Thiophene-2-carboxylic acid [2-(6-a...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1NC(=O)c1cccs1
Show InChI InChI=1S/C15H16N6O4S/c16-12-10-13(18-5-17-12)21(6-19-10)15-9(11(23)7(4-22)25-15)20-14(24)8-2-1-3-26-8/h1-3,5-7,9,11,15,22-23H,4H2,(H,20,24)(H2,16,17,18)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50037777
PNG
(CHEMBL120653 | N-[2-(6-Amino-purin-9-yl)-4-hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1NC(=O)c1ccccc1
Show InChI InChI=1S/C17H18N6O4/c18-14-12-15(20-7-19-14)23(8-21-12)17-11(13(25)10(6-24)27-17)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50368901
PNG
(CHEMBL608348)
Show SMILES Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11?/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Leishmania mexicana


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50380323
PNG
(CHEMBL2017785)
Show SMILES CO[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O |r|
Show InChI InChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry


ACS Med Chem Lett 2: 804-808 (2011)


Article DOI: 10.1021/ml200129s
BindingDB Entry DOI: 10.7270/Q28S4QXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50380322
PNG
(CHEMBL258208)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O |r|
Show InChI InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry


ACS Med Chem Lett 2: 804-808 (2011)


Article DOI: 10.1021/ml200129s
BindingDB Entry DOI: 10.7270/Q28S4QXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50368901
PNG
(CHEMBL608348)
Show SMILES Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11?/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldoloase, glycosomal


(Trypanosoma brucei brucei)
BDBM50380322
PNG
(CHEMBL258208)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O |r|
Show InChI InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 ...


ACS Med Chem Lett 2: 804-808 (2011)


Article DOI: 10.1021/ml200129s
BindingDB Entry DOI: 10.7270/Q28S4QXB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50368901
PNG
(CHEMBL608348)
Show SMILES Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11?/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50037775
PNG
(CHEMBL121204 | Thiophene-2-carboxylic acid [2-(6-a...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1NC(=O)c1cccs1
Show InChI InChI=1S/C15H16N6O4S/c16-12-10-13(18-5-17-12)21(6-19-10)15-9(11(23)7(4-22)25-15)20-14(24)8-2-1-3-26-8/h1-3,5-7,9,11,15,22-23H,4H2,(H,20,24)(H2,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldoloase, glycosomal


(Trypanosoma brucei brucei)
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 |r|
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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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 ...


ACS Med Chem Lett 2: 804-808 (2011)


Article DOI: 10.1021/ml200129s
BindingDB Entry DOI: 10.7270/Q28S4QXB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens (Human))
BDBM50030947
PNG
(CHEMBL331845 | N-[2-(6-Amino-purin-9-yl)-4-hydroxy...)
Show SMILES COc1cccc(c1)C(=O)NC1C(O)C(CO)OC1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H20N6O5/c1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24/h2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte


J Med Chem 37: 3605-13 (1994)


BindingDB Entry DOI: 10.7270/Q26W9BQD
More data for this
Ligand-Target Pair
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