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Compile Data Set for Download or QSAR

Found 183 hits Enz. Inhib. hit(s) with Target = 'Fructose-bisphosphate aldolase' AND taxid = 83332   
Target
(Institution)
LigandTarget
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-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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)

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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)

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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)

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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96160
PNG
(2-cyano-N-[(E)-[4-(3,5-diphenyl-2-pyrazolin-1-yl)b...)
Show SMILES O=C(CC#N)NN=Cc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H21N5O/c26-16-15-25(31)28-27-18-19-11-13-22(14-12-19)30-24(21-9-5-2-6-10-21)17-23(29-30)20-7-3-1-4-8-20/h1-14,18,24H,15,17H2,(H,28,31)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96139
PNG
(2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-...)
Show SMILES C=CCNc1nc(Nc2ccc(cc2)-c2nc3ccccc3o2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-15H2,(H2,24,25,27,28,29)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96114
PNG
(4-(1-prop-2-enyl-2-benzimidazolyl)aniline | 4-(1-p...)
Show SMILES Nc1ccc(cc1)-c1nc2ccccc2n1CC=C
Show InChI InChI=1S/C16H15N3/c1-2-11-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(17)10-8-12/h2-10H,1,11,17H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96138
PNG
(4-[(6-methoxyfuro[2,3-b]quinoline-2-carbonyl)amino...)
Show SMILES CCOC(=O)N1CCC(CC1)NC(=O)c1cc2cc3cc(OC)ccc3nc2o1
Show InChI InChI=1S/C21H23N3O5/c1-3-28-21(26)24-8-6-15(7-9-24)22-19(25)18-12-14-10-13-11-16(27-2)4-5-17(13)23-20(14)29-18/h4-5,10-12,15H,3,6-9H2,1-2H3,(H,22,25)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96181
PNG
(2-(3-ethyl-2-keto-4-methyl-chromen-7-yl)oxyacetami...)
Show SMILES CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O
Show InChI InChI=1S/C14H15NO4/c1-3-10-8(2)11-5-4-9(18-7-13(15)16)6-12(11)19-14(10)17/h4-6H,3,7H2,1-2H3,(H2,15,16)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96159
PNG
(MLS000730301 | N-[3-(diethylamino)propyl]-N'-[...)
Show SMILES CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(cc(C)c2c1)N1CCC(C)CC1
Show InChI InChI=1S/C27H41N5O2/c1-5-31(6-2)15-7-14-28-26(33)10-11-27(34)29-22-8-9-24-23(19-22)21(4)18-25(30-24)32-16-12-20(3)13-17-32/h8-9,18-20H,5-7,10-17H2,1-4H3,(H,28,33)(H,29,34)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96172
PNG
(3-(5-methyl-2-furanyl)-2,5-diphenyl-3,4-dihydropyr...)
Show SMILES Cc1ccc(o1)C1CC(=NN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H18N2O/c1-15-12-13-20(23-15)19-14-18(16-8-4-2-5-9-16)21-22(19)17-10-6-3-7-11-17/h2-13,19H,14H2,1H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96108
PNG
(MLS000697182 | N-[4-(1-esyl-5-phenyl-2-pyrazolin-3...)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(15-7-5-4-6-8-15)13-17(19-21)14-9-11-16(12-10-14)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96132
PNG
(11-keto-5,5-dimethyl-isochromeno[4,3-g]chromene-9-...)
Show SMILES CC1(C)Oc2cc3oc(cc(=O)c3cc2-c2ccccc12)C(O)=O
Show InChI InChI=1S/C19H14O5/c1-19(2)13-6-4-3-5-10(13)11-7-12-14(20)8-17(18(21)22)23-15(12)9-16(11)24-19/h3-9H,1-2H3,(H,21,22)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96169
PNG
(1-[(E)-2-phenylethenyl]-9H-pyrido[3,4-b]indole | 1...)
Show SMILES C(=C/c1nccc2c3ccccc3[nH]c12)\c1ccccc1
Show InChI InChI=1S/C19H14N2/c1-2-6-14(7-3-1)10-11-18-19-16(12-13-20-18)15-8-4-5-9-17(15)21-19/h1-13,21H/b11-10+
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96188
PNG
(MLS000391018 | N-(4-chlorophenyl)-2-methyl-3-(2-py...)
Show SMILES Cc1c(CCc2ccncc2)n2ccccc2c1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H20ClN3O/c1-16-20(10-5-17-11-13-25-14-12-17)27-15-3-2-4-21(27)22(16)23(28)26-19-8-6-18(24)7-9-19/h2-4,6-9,11-15H,5,10H2,1H3,(H,26,28)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM75766
PNG
(1-Cyclohexyl-2-imino-8-methyl-10-oxo-1,10-dihydro-...)
Show SMILES Cc1cccn2c1nc1n(C3CCCCC3)c(=N)c(cc1c2=O)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H29N5O2/c1-15-8-7-13-28-21(15)27-22-19(24(28)31)14-18(23(30)26-16-9-5-6-10-16)20(25)29(22)17-11-3-2-4-12-17/h7-8,13-14,16-17,25H,2-6,9-12H2,1H3,(H,26,30)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96200
PNG
(7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl...)
Show SMILES CCOC(=O)c1[nH]c2cc3OCOc3cc2c1NC(=O)CN1CCc2ccccc2C1
Show InChI InChI=1S/C23H23N3O5/c1-2-29-23(28)22-21(16-9-18-19(31-13-30-18)10-17(16)24-22)25-20(27)12-26-8-7-14-5-3-4-6-15(14)11-26/h3-6,9-10,24H,2,7-8,11-13H2,1H3,(H,25,27)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96121
PNG
(3-(5,7-Dimethyl-benzooxazol-2-yl)-phenylamine | 3-...)
Show SMILES Cc1cc(C)c2oc(nc2c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96234
PNG
(4-[4-(dimethylamino)phenyl]-2-methyl-N-(2-thenyl)-...)
Show SMILES CN(C)c1ccc(cc1)-c1ccnc2OC(C)(Cc12)C(=O)NCc1cccs1
Show InChI InChI=1S/C22H23N3O2S/c1-22(21(26)24-14-17-5-4-12-28-17)13-19-18(10-11-23-20(19)27-22)15-6-8-16(9-7-15)25(2)3/h4-12H,13-14H2,1-3H3,(H,24,26)
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More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96107
PNG
(1-butyl-2,4-diketo-7-(2-thienyl)pyrido[2,3-d]pyrim...)
Show SMILES CCCCn1c2nc(cc(C(=O)OCC)c2c(=O)[nH]c1=O)-c1cccs1
Show InChI InChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM48223
PNG
(3-(6-Methyl-benzooxazol-2-yl)-phenylamine | 3-(6-m...)
Show SMILES Cc1ccc2nc(oc2c1)-c1cccc(N)c1
Show InChI InChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
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More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96111
PNG
((3-benzyl-2,5-dimethyl-imidazo[4,5-b]pyridin-6-yl)...)
Show SMILES Cc1nc2cc(N)c(C)nc2n1Cc1ccccc1
Show InChI InChI=1S/C15H16N4/c1-10-13(16)8-14-15(17-10)19(11(2)18-14)9-12-6-4-3-5-7-12/h3-8H,9,16H2,1-2H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96218
PNG
(2-Amino-1-(4-sulfamoyl-phenyl)-1H-pyrrolo[2,3-b]qu...)
Show SMILES CCCNC(=O)c1c(N)n(-c2ccc(cc2)S(N)(=O)=O)c2nc3ccccc3nc12
Show InChI InChI=1S/C20H20N6O3S/c1-2-11-23-20(27)16-17-19(25-15-6-4-3-5-14(15)24-17)26(18(16)21)12-7-9-13(10-8-12)30(22,28)29/h3-10H,2,11,21H2,1H3,(H,23,27)(H2,22,28,29)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96102
PNG
(1-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-4-(phenylsul...)
Show SMILES COc1cccc(\C=C\c2nc(c(o2)N2CCC(CC2)C(N)=O)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C24H25N3O5S/c1-31-19-7-5-6-17(16-19)10-11-21-26-23(33(29,30)20-8-3-2-4-9-20)24(32-21)27-14-12-18(13-15-27)22(25)28/h2-11,16,18H,12-15H2,1H3,(H2,25,28)/b11-10+
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More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96216
PNG
((2-p-phenetylbenzotriazol-5-yl)amine | 2-(4-Ethoxy...)
Show SMILES CCOc1ccc(cc1)-n1nc2ccc(N)cc2n1
Show InChI InChI=1S/C14H14N4O/c1-2-19-12-6-4-11(5-7-12)18-16-13-8-3-10(15)9-14(13)17-18/h3-9H,2,15H2,1H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96116
PNG
(MLS003120185 | N-(3,4-dimethoxyphenyl)-4-[4-(dimet...)
Show SMILES COc1ccc(NC(=O)C2(C)Cc3c(O2)nccc3-c2ccc(cc2)N(C)C)cc1OC
Show InChI InChI=1S/C25H27N3O4/c1-25(24(29)27-17-8-11-21(30-4)22(14-17)31-5)15-20-19(12-13-26-23(20)32-25)16-6-9-18(10-7-16)28(2)3/h6-14H,15H2,1-5H3,(H,27,29)
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More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM37312
PNG
(2-amino-N-(2-furanylmethyl)-1-[2-(1-piperidinyl)et...)
Show SMILES Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
Show InChI InChI=1S/C23H26N6O2/c24-21-19(23(30)25-15-16-7-6-14-31-16)20-22(27-18-9-3-2-8-17(18)26-20)29(21)13-12-28-10-4-1-5-11-28/h2-3,6-9,14H,1,4-5,10-13,15,24H2,(H,25,30)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96212
PNG
(2-(4-methoxyphenyl)-N-(2-oxolanylmethyl)-6-propan-...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)NCC2CCCO2)c2cc(ccc2n1)C(C)C
Show InChI InChI=1S/C25H28N2O3/c1-16(2)18-8-11-23-21(13-18)22(25(28)26-15-20-5-4-12-30-20)14-24(27-23)17-6-9-19(29-3)10-7-17/h6-11,13-14,16,20H,4-5,12,15H2,1-3H3,(H,26,28)
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More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96197
PNG
(4-[(2-chlorophenyl)methylsulfanyl]-6,7-dimethyl-py...)
Show SMILES Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C
Show InChI InChI=1S/C16H15ClN4S/c1-9-7-12-14(19-10(9)2)20-16(18)21-15(12)22-8-11-5-3-4-6-13(11)17/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96235
PNG
(4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-c...)
Show SMILES CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C
Show InChI InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96179
PNG
(2-[4-(3-chlorophenyl)phenyl]-6-methyl-N-(phenylmet...)
Show SMILES Cc1ccc2nc(c(NCc3ccccc3)n2c1)-c1ccc(cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H22ClN3/c1-19-10-15-25-30-26(27(31(25)18-19)29-17-20-6-3-2-4-7-20)22-13-11-21(12-14-22)23-8-5-9-24(28)16-23/h2-16,18,29H,17H2,1H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM43962
PNG
(5-(4-benzyl-1-piperazinyl)-2-(2-thienyl)-1,3-oxazo...)
Show SMILES N#Cc1nc(oc1N1CCN(Cc2ccccc2)CC1)-c1cccs1
Show InChI InChI=1S/C19H18N4OS/c20-13-16-19(24-18(21-16)17-7-4-12-25-17)23-10-8-22(9-11-23)14-15-5-2-1-3-6-15/h1-7,12H,8-11,14H2
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96224
PNG
(2-(3,4-Dimethyl-phenyl)-2H-benzotriazol-5-ylamine ...)
Show SMILES Cc1ccc(cc1C)-n1nc2ccc(N)cc2n1
Show InChI InChI=1S/C14H14N4/c1-9-3-5-12(7-10(9)2)18-16-13-6-4-11(15)8-14(13)17-18/h3-8H,15H2,1-2H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM64115
PNG
((2S)-2-[[2-(7-hydroxy-2-keto-8-methyl-chromen-4-yl...)
Show SMILES Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)cc(=O)oc12
Show InChI InChI=1S/C21H19NO7/c1-11-17(24)7-6-15-13(10-19(26)29-20(11)15)9-18(25)22-16(21(27)28)8-12-2-4-14(23)5-3-12/h2-7,10,16,23-24H,8-9H2,1H3,(H,22,25)(H,27,28)/t16-/m0/s1
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96228
PNG
((2Z)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran...)
Show SMILES COc1ccc(\C=C2/Oc3ccccc3C2=O)cc1
Show InChI InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-16(17)13-4-2-3-5-14(13)19-15/h2-10H,1H3/b15-10-
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96184
PNG
(MLS002402779 | SMR001370548 | [3-(2,3-dihydro-1,4-...)
Show SMILES OCc1ccc2n(c(c(-c3ccc4OCCOc4c3)c2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H23NO3/c31-19-20-11-13-25-24(17-20)28(22-12-14-26-27(18-22)33-16-15-32-26)29(21-7-3-1-4-8-21)30(25)23-9-5-2-6-10-23/h1-14,17-18,31H,15-16,19H2
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96127
PNG
(2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid...)
Show SMILES Cc1ccc(cc1)-c1cnc(o1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15-10-18-16(21-15)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3,(H,19,20)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96217
PNG
((4-cyclohexyl-1-piperazinyl)-(7-methoxy-2-furo[2,3...)
Show SMILES COc1ccc2cc3cc(oc3nc2c1)C(=O)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H27N3O3/c1-28-19-8-7-16-13-17-14-21(29-22(17)24-20(16)15-19)23(27)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h7-8,13-15,18H,2-6,9-12H2,1H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM51535
PNG
(2-[[2-(ethylcarbamoylamino)-2-keto-ethyl]thio]benz...)
Show SMILES CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
Show InChI InChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96211
PNG
(8-Methoxy-3-pyridin-4-ylmethyl-3,5-dihydro-pyrimid...)
Show SMILES COc1ccc2[nH]c3c(ncn(Cc4ccncc4)c3=O)c2c1
Show InChI InChI=1S/C17H14N4O2/c1-23-12-2-3-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96130
PNG
(1-Amino-7,8,8-trimethyl-5-morpholin-4-yl-6,7,8,9-t...)
Show SMILES CN1Cc2c(nc3sc(C#N)c(N)c3c2CC1(C)C)N1CCOCC1
Show InChI InChI=1S/C18H23N5OS/c1-18(2)8-11-12(10-22(18)3)16(23-4-6-24-7-5-23)21-17-14(11)15(20)13(9-19)25-17/h4-8,10,20H2,1-3H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96134
PNG
(MLS000066326 | N-(5-pyridin-4-yl-1,3,4-thiadiazol-...)
Show SMILES O=C(Nc1nnc(s1)-c1ccncc1)C1CCCO1
Show InChI InChI=1S/C12H12N4O2S/c17-10(9-2-1-7-18-9)14-12-16-15-11(19-12)8-3-5-13-6-4-8/h3-6,9H,1-2,7H2,(H,14,16,17)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96210
PNG
(2-(2-keto-3,4,7-trimethyl-chromen-5-yl)oxy-N-[2-(4...)
Show SMILES Cc1cc(OCC(=O)NCCc2ccc(cc2)S(N)(=O)=O)c2c(C)c(C)c(=O)oc2c1
Show InChI InChI=1S/C22H24N2O6S/c1-13-10-18(21-14(2)15(3)22(26)30-19(21)11-13)29-12-20(25)24-9-8-16-4-6-17(7-5-16)31(23,27)28/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,25)(H2,23,27,28)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96183
PNG
(2-(3-pyridinylmethylthio)-6-thiophen-2-yl-3-pyridi...)
Show SMILES N#Cc1ccc(nc1SCc1cccnc1)-c1cccs1
Show InChI InChI=1S/C16H11N3S2/c17-9-13-5-6-14(15-4-2-8-20-15)19-16(13)21-11-12-3-1-7-18-10-12/h1-8,10H,11H2
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96115
PNG
(2-(6-Amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-N-o-...)
Show SMILES Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O
Show InChI InChI=1S/C18H18N4O2/c1-11-5-3-4-6-15(11)21-17(23)10-22-12(2)20-16-8-7-13(19)9-14(16)18(22)24/h3-9H,10,19H2,1-2H3,(H,21,23)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96192
PNG
(2-cyano-N'-{[4-(dimethylamino)phenyl]methylene...)
Show SMILES CN(C)c1ccc(\C=N/NC(=O)CC#N)cc1
Show InChI InChI=1S/C12H14N4O/c1-16(2)11-5-3-10(4-6-11)9-14-15-12(17)7-8-13/h3-6,9H,7H2,1-2H3,(H,15,17)/b14-9-
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96156
PNG
(3-Ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxa-bicycl...)
Show SMILES CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
Show InChI InChI=1S/C18H16N4O2/c1-3-13-18(11-21)15(22)24-16(2,23-13)14(17(18,9-19)10-20)12-7-5-4-6-8-12/h4-8,13-14,22H,3H2,1-2H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96202
PNG
(2,3-bis(4-fluorophenyl)-N-[2-(4-methyl-1-piperazin...)
Show SMILES CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(nc3c2)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(36)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/h2-11,18H,12-17H2,1H3,(H,31,36)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96191
PNG
(4-amino-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxo...)
Show SMILES Cc1ccc(C)c(c1)N(C(C(=O)NCC1CCCO1)c1cccs1)C(=O)c1snc(C(N)=O)c1N
Show InChI InChI=1S/C24H27N5O4S2/c1-13-7-8-14(2)16(11-13)29(24(32)21-18(25)19(22(26)30)28-35-21)20(17-6-4-10-34-17)23(31)27-12-15-5-3-9-33-15/h4,6-8,10-11,15,20H,3,5,9,12,25H2,1-2H3,(H2,26,30)(H,27,31)
UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a>1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96145
PNG
((+)-trans-ethyl-khellactone | (9S,10R)-10-ethoxy-8...)
Show SMILES CCO[C@H]1[C@H](O)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Show InChI InChI=1S/C16H18O5/c1-4-19-14-12-10(21-16(2,3)15(14)18)7-5-9-6-8-11(17)20-13(9)12/h5-8,14-15,18H,4H2,1-3H3/t14-,15+/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
n/an/a>1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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