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Compile Data Set for Download or QSAR

Found 70 hits of ic50 data for polymerid = 4600,50003383,5018   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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n/an/a 810n/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173796
PNG
(CHEMBL450938 | [(3-nitro-phenylamino)-phosphono-me...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)[N+]([O-])=O)P(O)(O)=O
Show InChI InChI=1S/C7H10N2O8P2/c10-9(11)6-3-1-2-5(4-6)8-7(18(12,13)14)19(15,16)17/h1-4,7-8H,(H2,12,13,14)(H2,15,16,17)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173752
PNG
((3-(methoxymethyl)phenylamino)methylenediphosphoni...)
Show SMILES COCc1cccc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C9H15NO7P2/c1-17-6-7-3-2-4-8(5-7)10-9(18(11,12)13)19(14,15)16/h2-5,9-10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM25269
PNG
((1-hydroxy-1-phosphonodecyl)phosphonic acid | CHEM...)
Show SMILES CCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C10H24O7P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h11H,2-9H2,1H3,(H2,12,13,14)(H2,15,16,17)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173790
PNG
(2-(biphenyl-3-ylamino)ethane-1,1-diyldiphosphonic ...)
Show SMILES OP(O)(=O)C(CNc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173768
PNG
((biphenyl-3-yl-hydroxy-phosphono-methyl)-phosphoni...)
Show SMILES OC(c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H14O7P2/c14-13(21(15,16)17,22(18,19)20)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,14H,(H2,15,16,17)(H2,18,19,20)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50138040
PNG
((biphenyl-3-ylamino)methylenediphosphonic acid | B...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173794
PNG
((3',4'-difluorobiphenyl-3-ylamino)methylenediphosp...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccc(F)c(F)c1)P(O)(O)=O
Show InChI InChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173787
PNG
((3-(hydroxymethyl)phenylamino)methylenediphosphoni...)
Show SMILES OCc1cccc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)
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Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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n/an/a 810n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50138049
PNG
((4-heptylphenylamino)methylenediphosphonic acid | ...)
Show SMILES CCCCCCCc1ccc(NC(P(O)(O)=O)P(O)(O)=O)cc1
Show InChI InChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)
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n/an/a 810n/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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n/an/a 950n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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n/an/a 950n/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50138049
PNG
((4-heptylphenylamino)methylenediphosphonic acid | ...)
Show SMILES CCCCCCCc1ccc(NC(P(O)(O)=O)P(O)(O)=O)cc1
Show InChI InChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)
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n/an/a 1.45E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180150
PNG
(1-hydroxy-2-(4-phenylimidazol-1-yl)ethylidene-1,1-...)
Show SMILES OC(Cn1cnc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C11H14N2O7P2/c14-11(21(15,16)17,22(18,19)20)7-13-6-10(12-8-13)9-4-2-1-3-5-9/h1-6,8,14H,7H2,(H2,15,16,17)(H2,18,19,20)
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n/an/a 1.82E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50138040
PNG
((biphenyl-3-ylamino)methylenediphosphonic acid | B...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180149
PNG
(3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)...)
Show SMILES OC(C[n+]1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1
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n/an/a 2.29E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180153
PNG
(1-hydroxy-2-[3-(2,4-difluoro-5-methylphenyl)phenyl...)
Show SMILES Cc1cc(c(F)cc1F)-c1cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C15H16F2O7P2/c1-9-5-12(14(17)7-13(9)16)11-4-2-3-10(6-11)8-15(18,25(19,20)21)26(22,23)24/h2-7,18H,8H2,1H3,(H2,19,20,21)(H2,22,23,24)
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n/an/a 2.29E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173796
PNG
(CHEMBL450938 | [(3-nitro-phenylamino)-phosphono-me...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)[N+]([O-])=O)P(O)(O)=O
Show InChI InChI=1S/C7H10N2O8P2/c10-9(11)6-3-1-2-5(4-6)8-7(18(12,13)14)19(15,16)17/h1-4,7-8H,(H2,12,13,14)(H2,15,16,17)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM25269
PNG
((1-hydroxy-1-phosphonodecyl)phosphonic acid | CHEM...)
Show SMILES CCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C10H24O7P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h11H,2-9H2,1H3,(H2,12,13,14)(H2,15,16,17)
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n/an/a 2.75E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173794
PNG
((3',4'-difluorobiphenyl-3-ylamino)methylenediphosp...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccc(F)c(F)c1)P(O)(O)=O
Show InChI InChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22)
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n/an/a 2.75E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173790
PNG
(2-(biphenyl-3-ylamino)ethane-1,1-diyldiphosphonic ...)
Show SMILES OP(O)(=O)C(CNc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
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n/an/a 3.47E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180148
PNG
(CHEMBL202878 | [4-fluoro-3-phenylphenylamino]methy...)
Show SMILES OP(O)(=O)C(Nc1ccc(F)c(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H14FNO6P2/c14-12-7-6-10(8-11(12)9-4-2-1-3-5-9)15-13(22(16,17)18)23(19,20)21/h1-8,13,15H,(H2,16,17,18)(H2,19,20,21)
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n/an/a 3.63E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173752
PNG
((3-(methoxymethyl)phenylamino)methylenediphosphoni...)
Show SMILES COCc1cccc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C9H15NO7P2/c1-17-6-7-3-2-4-8(5-7)10-9(18(11,12)13)19(14,15)16/h2-5,9-10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
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n/an/a 4.07E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 1.26E+4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 1.27E+4n/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase


J Biol Chem 282: 12377-87 (2007)


Article DOI: 10.1074/jbc.M607286200
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173787
PNG
((3-(hydroxymethyl)phenylamino)methylenediphosphoni...)
Show SMILES OCc1cccc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)
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n/an/a 1.48E+4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173768
PNG
((biphenyl-3-yl-hydroxy-phosphono-methyl)-phosphoni...)
Show SMILES OC(c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H14O7P2/c14-13(21(15,16)17,22(18,19)20)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 3.47E+4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098390
PNG
((3-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1cccnc1NC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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n/an/a 4.57E+4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
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 -6.44 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)

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 -7.57 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)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85425
PNG
(Glucosamine analog, 9)
Show SMILES Nc1ccccc1C(=O)NC1C(O)OC(CO)C(O)C1O
Show InChI InChI=1S/C13H18N2O6/c14-7-4-2-1-3-6(7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5,14H2,(H,15,19)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

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 -5.38 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)

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 -6.95 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)

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 -6.27 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)

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 -6.17 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)

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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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)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85423
PNG
(Glucosamine analog, 7)
Show SMILES OCC1OC(O)C(NC(=O)c2ccccc2N(=O)=O)C(O)C1O
Show InChI InChI=1S/C13H16N2O8/c16-5-8-10(17)11(18)9(13(20)23-8)14-12(19)6-3-1-2-4-7(6)15(21)22/h1-4,8-11,13,16-18,20H,5H2,(H,14,19)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

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 -5.45 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)

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 -5.42 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)

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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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)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85424
PNG
(Glucosamine analog, 8)
Show SMILES OCC1OC(O)C(NC(=O)c2cccc(c2)N(=O)=O)C(O)C1O
Show InChI InChI=1S/C13H16N2O8/c16-5-8-10(17)11(18)9(13(20)23-8)14-12(19)6-2-1-3-7(4-6)15(21)22/h1-4,8-11,13,16-18,20H,5H2,(H,14,19)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85426
PNG
(Glucosamine analog, 10)
Show SMILES Nc1cccc(c1)C(=O)NC1C(O)OC(CO)C(O)C1O
Show InChI InChI=1S/C13H18N2O6/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5,14H2,(H,15,19)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85420
PNG
(Glucosamine analog, 1)
Show SMILES OCC1OC(O)C(NC(=O)c2ccccc2)C(O)C1O
Show InChI InChI=1S/C13H17NO6/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85421
PNG
(Glucosamine analog, 2)
Show SMILES Cc1ccccc1C(=O)NC1C(O)OC(CO)C(O)C1O
Show InChI InChI=1S/C14H19NO6/c1-7-4-2-3-5-8(7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43828
PNG
(2-[(4-fluorobenzyl)thio]-N-(4,5,6,7-tetrahydro-1,3...)
Show SMILES Fc1ccc(CSCC(=O)Nc2nc3CCCCc3s2)cc1
Show InChI InChI=1S/C16H17FN2OS2/c17-12-7-5-11(6-8-12)9-21-10-15(20)19-16-18-13-3-1-2-4-14(13)22-16/h5-8H,1-4,9-10H2,(H,18,19,20)
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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)

More data for this
Ligand-Target Pair
Hexokinase


(Saccharomyces cerevisiae)
BDBM85422
PNG
(Glucosamine analog, 4)
Show SMILES CC(=O)Nc1ccccc1C(=O)NC1C(O)OC(CO)C(O)C1O
Show InChI InChI=1S/C15H20N2O7/c1-7(19)16-9-5-3-2-4-8(9)14(22)17-11-13(21)12(20)10(6-18)24-15(11)23/h2-5,10-13,15,18,20-21,23H,6H2,1H3,(H,16,19)(H,17,22)
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Groupe de Chimie Organique Biologique



Assay Description
The assay phosphotransferase activity was followed spectrophotometrically b reduction of NADP in the presence of an excess of glucose-6-phosphate-deh...


J Enzym Inhib 12: 101-21 (1997)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50165966
PNG
(CHEMBL191613 | [(2,4-Dichloro-phenylamino)-phospho...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cc1Cl)P(O)(O)=O
Show InChI InChI=1S/C7H9Cl2NO6P2/c8-4-1-2-6(5(9)3-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
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UniChem

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Article
PubMed
n/an/a 3.31E+12n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180147
PNG
((cycloheptylamino-hydroxy-phosphono-methyl)-phosph...)
Show SMILES OC(NC1CCCCCC1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H19NO7P2/c10-8(17(11,12)13,18(14,15)16)9-7-5-3-1-2-4-6-7/h7,9-10H,1-6H2,(H2,11,12,13)(H2,14,15,16)
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.31E+12n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50422789
PNG
(3-Phenylphenylaminomethylphosphonic Acid | CHEMBL2...)
Show SMILES OP(O)(=O)CNc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C13H14NO3P/c15-18(16,17)10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14H,10H2,(H2,15,16,17)
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.31E+12n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)


Article DOI: 10.1021/jm0582625
More data for this
Ligand-Target Pair
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