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PubChem AID 652135

Compile data set for download or QSAR
Found 174 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fructose-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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM84266
PNG
(2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]c...)
Show SMILES O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c1cc2c(nc3ccccn3c2=O)s1
Show InChI InChI=1S/C23H20N4O4S/c28-22-16-12-19(32-21(16)24-20-3-1-2-6-27(20)22)23(29)26-9-7-25(8-10-26)13-15-4-5-17-18(11-15)31-14-30-17/h1-6,11-12H,7-10,13-14H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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)


BindingDB Entry DOI: 10.7270/Q25719N6
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)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
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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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96147
PNG
(MLS000686439 | N-(4-keto-2-phenyl-1,2-dihydroquina...)
Show SMILES CS(=O)(=O)NN1C(Nc2ccccc2C1=O)c1ccccc1
Show InChI InChI=1S/C15H15N3O3S/c1-22(20,21)17-18-14(11-7-3-2-4-8-11)16-13-10-6-5-9-12(13)15(18)19/h2-10,14,16-17H,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM75998
PNG
(MLS000689386 | N-(4-chlorophenyl)-4-methyl-2,3-dih...)
Show SMILES CN1CCSc2ccc(cc12)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN2OS/c1-19-8-9-21-15-7-2-11(10-14(15)19)16(20)18-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM50292575
PNG
(8,8-Dimethyl-8H-pyrano[3,2-g]chromen-2-one | CHEMB...)
Show SMILES CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1
Show InChI InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96231
PNG
(6-bromanyl-2-(5-methylthiophen-2-yl)quinoline-4-ca...)
Show SMILES Cc1ccc(s1)-c1cc(C(O)=O)c2cc(Br)ccc2n1
Show InChI InChI=1S/C15H10BrNO2S/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96118
PNG
(MLS001198706 | N-[2-(2,4-dimethoxyphenyl)-4-keto-1...)
Show SMILES COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c(OC)c1
Show InChI InChI=1S/C17H19N3O5S/c1-24-11-8-9-13(15(10-11)25-2)16-18-14-7-5-4-6-12(14)17(21)20(16)19-26(3,22)23/h4-10,16,18-19H,1-3H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96143
PNG
(5-methyl-4-(7-methyl-2-imidazo[1,2-a]pyridinyl)iso...)
Show SMILES Cc1oncc1-c1cn2ccc(C)cc2n1
Show InChI InChI=1S/C12H11N3O/c1-8-3-4-15-7-11(14-12(15)5-8)10-6-13-16-9(10)2/h3-7H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96177
PNG
(MLS000691970 | N'-[7-(3-chlorophenyl)[1,2,4]tr...)
Show SMILES CN(C)\C=N\c1nc2nccc(-c3cccc(Cl)c3)n2n1
Show InChI InChI=1S/C14H13ClN6/c1-20(2)9-17-13-18-14-16-7-6-12(21(14)19-13)10-4-3-5-11(15)8-10/h3-9H,1-2H3/b17-9+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96099
PNG
(6-methoxy-2-methyl-4-quinolinecarboxylic acid | 6-...)
Show SMILES COc1ccc2nc(C)cc(C(O)=O)c2c1
Show InChI InChI=1S/C12H11NO3/c1-7-5-10(12(14)15)9-6-8(16-2)3-4-11(9)13-7/h3-6H,1-2H3,(H,14,15)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96122
PNG
(1-[4-[2-(5-chloranylthiophen-2-yl)quinolin-4-yl]ca...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN3O2S/c1-13(25)23-8-10-24(11-9-23)20(26)15-12-17(18-6-7-19(21)27-18)22-16-5-3-2-4-14(15)16/h2-7,12H,8-11H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96119
PNG
(1-[3-(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylamin...)
Show SMILES COCCCNC(=S)NCCCNc1nc2cc3OCOc3cc2cc1C#N
Show InChI InChI=1S/C19H23N5O3S/c1-25-7-3-6-23-19(28)22-5-2-4-21-18-14(11-20)8-13-9-16-17(27-12-26-16)10-15(13)24-18/h8-10H,2-7,12H2,1H3,(H,21,24)(H2,22,23,28)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96180
PNG
(2-amino-4-(4-bromophenyl)-6-(3-pyridinyl)-3-pyridi...)
Show SMILES Nc1nc(cc(-c2ccc(Br)cc2)c1C#N)-c1cccnc1
Show InChI InChI=1S/C17H11BrN4/c18-13-5-3-11(4-6-13)14-8-16(12-2-1-7-21-10-12)22-17(20)15(14)9-19/h1-8,10H,(H2,20,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96196
PNG
(MLS001149852 | N-(2-keto-4-methyl-chromen-7-yl)-2-...)
Show SMILES CCCC(C(=O)Nc1ccc2c(C)cc(=O)oc2c1)c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-3-7-18(15-8-5-4-6-9-15)21(24)22-16-10-11-17-14(2)12-20(23)25-19(17)13-16/h4-6,8-13,18H,3,7H2,1-2H3,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96229
PNG
(4-keto-7-methyl-pyrido[1,2-a]pyrimidine-3-carboxyl...)
Show SMILES CCOC(=O)c1cnc2ccc(C)cn2c1=O
Show InChI InChI=1S/C12H12N2O3/c1-3-17-12(16)9-6-13-10-5-4-8(2)7-14(10)11(9)15/h4-7H,3H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96239
PNG
(2-(4,7-dimethyl-2-oxidanylidene-chromen-5-yl)oxy-N...)
Show SMILES Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C21H21NO5/c1-13-8-17(21-14(2)10-20(25)27-18(21)9-13)26-12-19(24)22-11-16(23)15-6-4-3-5-7-15/h3-10,16,23H,11-12H2,1-2H3,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM51701
PNG
((4-oxidanylidene-2,3-dihydro-1H-cyclopenta[c]chrom...)
Show SMILES CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc1ccc2c3CCCc3c(=O)oc2c1
Show InChI InChI=1S/C26H23NO6/c1-14(2)12-21(27-23(28)18-6-3-4-7-19(18)24(27)29)26(31)32-15-10-11-17-16-8-5-9-20(16)25(30)33-22(17)13-15/h3-4,6-7,10-11,13-14,21H,5,8-9,12H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96173
PNG
((2S)-2-[[(2S)-2-[(5-methoxy-1-methyl-indol-2-yl)ca...)
Show SMILES COc1ccc2n(C)c(cc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C23H25N3O5/c1-14(23(29)30)24-21(27)18(11-15-7-5-4-6-8-15)25-22(28)20-13-16-12-17(31-3)9-10-19(16)26(20)2/h4-10,12-14,18H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t14-,18-/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96204
PNG
(2-(2-keto-4,7-dimethyl-chromen-5-yl)oxy-N-(3-morph...)
Show SMILES CC(Oc1cc(C)cc2oc(=O)cc(C)c12)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C21H28N2O5/c1-14-11-17(20-15(2)13-19(24)28-18(20)12-14)27-16(3)21(25)22-5-4-6-23-7-9-26-10-8-23/h11-13,16H,4-10H2,1-3H3,(H,22,25)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96170
PNG
(3-(phenylmethyl)-7-propyl-8-(3,4,5-trimethoxypheny...)
Show SMILES CCCn1c(nc2n(Cc3ccccc3)c(=O)[nH]c(=O)c12)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C24H26N4O5/c1-5-11-27-19-22(28(24(30)26-23(19)29)14-15-9-7-6-8-10-15)25-21(27)16-12-17(31-2)20(33-4)18(13-16)32-3/h6-10,12-13H,5,11,14H2,1-4H3,(H,26,29,30)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM42845
PNG
(MLS000102787 | N-(4-thiazolo[5,4-b]pyridin-2-ylphe...)
Show SMILES O=C(Nc1ccc(cc1)-c1nc2cccnc2s1)c1ccco1
Show InChI InChI=1S/C17H11N3O2S/c21-15(14-4-2-10-22-14)19-12-7-5-11(6-8-12)16-20-13-3-1-9-18-17(13)23-16/h1-10H,(H,19,21)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96187
PNG
(4-methyl-7-(2-phenylethoxy)-1-benzopyran-2-one | 4...)
Show SMILES Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12
Show InChI InChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96185
PNG
(2-[3-cyano-6-(4-methoxyphenyl)-4-phenyl-pyridin-2-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2ccccc2)c(C#N)c(SCC(O)=O)n1
Show InChI InChI=1S/C21H16N2O3S/c1-26-16-9-7-15(8-10-16)19-11-17(14-5-3-2-4-6-14)18(12-22)21(23-19)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96125
PNG
(5-(2-benzimidazolylidene)-4-methyl-2H-thiadiazole ...)
Show SMILES Cc1nnsc1-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H8N4S/c1-6-9(15-14-13-6)10-11-7-4-2-3-5-8(7)12-10/h2-5H,1H3,(H,11,12)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96162
PNG
(7-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]...)
Show SMILES Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1
Show InChI InChI=1S/C12H10ClN5/c1-7-6-10(8-2-4-9(13)5-3-8)18-12(15-7)16-11(14)17-18/h2-6H,1H3,(H2,14,17)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM78254
PNG
(9-methoxy-2,3-dihydro[1,3]thiazolo[3',2':1...)
Show SMILES COc1ccc2[nH]c3c(nc4SCCn4c3=O)c2c1
Show InChI InChI=1S/C13H11N3O2S/c1-18-7-2-3-9-8(6-7)10-11(14-9)12(17)16-4-5-19-13(16)15-10/h2-3,6,14H,4-5H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96103
PNG
(2-amino-6-cyclopropyl-4-(2-furanyl)-3-pyridinecarb...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)C1CC1
Show InChI InChI=1S/C13H11N3O/c14-7-10-9(12-2-1-5-17-12)6-11(8-3-4-8)16-13(10)15/h1-2,5-6,8H,3-4H2,(H2,15,16)
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n/an/a 1.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96133
PNG
(MLS001159036 | N-[3-(2-ketopyrrolidino)propyl]-2-(...)
Show SMILES Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c21
Show InChI InChI=1S/C23H26N2O5/c1-13-10-17-21(22-20(13)14(2)12-29-22)15(3)16(23(28)30-17)11-18(26)24-7-5-9-25-8-4-6-19(25)27/h10,12H,4-9,11H2,1-3H3,(H,24,26)
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n/an/a 1.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96171
PNG
(5-(2-aminophenyl)-N-(3,4-dimethylphenyl)-1,3,4-oxa...)
Show SMILES Cc1ccc(Nc2nnc(o2)-c2ccccc2N)cc1C
Show InChI InChI=1S/C16H16N4O/c1-10-7-8-12(9-11(10)2)18-16-20-19-15(21-16)13-5-3-4-6-14(13)17/h3-9H,17H2,1-2H3,(H,18,20)
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n/an/a 1.45E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96146
PNG
(6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyri...)
Show SMILES C(=C/c1ccc2nncn2c1)\c1ccccc1
Show InChI InChI=1S/C14H11N3/c1-2-4-12(5-3-1)6-7-13-8-9-14-16-15-11-17(14)10-13/h1-11H/b7-6+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96150
PNG
(3-Bromo-2-(4,6-dimethyl-pyrimidin-2-ylsulfanylmeth...)
Show SMILES Cc1cc(C)nc(SCc2nc3ncccn3c2Br)n1
Show InChI InChI=1S/C13H12BrN5S/c1-8-6-9(2)17-13(16-8)20-7-10-11(14)19-5-3-4-15-12(19)18-10/h3-6H,7H2,1-2H3
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n/an/a 1.48E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96104
PNG
(1-methyl-2-(2-thienyl)benzimidazole | 1-methyl-2-t...)
Show SMILES Cn1c(nc2ccccc12)-c1cccs1
Show InChI InChI=1S/C12H10N2S/c1-14-10-6-3-2-5-9(10)13-12(14)11-7-4-8-15-11/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96131
PNG
(2-methyl-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-yl-...)
Show SMILES CC(C)C(=O)Nc1cc(ccc1C)-c1nc2ncccc2o1
Show InChI InChI=1S/C17H17N3O2/c1-10(2)16(21)19-13-9-12(7-6-11(13)3)17-20-15-14(22-17)5-4-8-18-15/h4-10H,1-3H3,(H,19,21)
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n/an/a 1.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96199
PNG
(2-(6-ketobenzo[c]chromen-3-yl)oxy-N-(3-morpholinop...)
Show SMILES CC(Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C23H26N2O5/c1-16(22(26)24-9-4-10-25-11-13-28-14-12-25)29-17-7-8-19-18-5-2-3-6-20(18)23(27)30-21(19)15-17/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,24,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96110
PNG
(2-(4-ethyl-7-methyl-2-oxidanylidene-chromen-5-yl)o...)
Show SMILES CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12
Show InChI InChI=1S/C27H32N2O4/c1-4-21-16-25(30)33-24-15-18(2)14-23(26(21)24)32-19(3)27(31)28-22-10-12-29(13-11-22)17-20-8-6-5-7-9-20/h5-9,14-16,19,22H,4,10-13,17H2,1-3H3,(H,28,31)
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n/an/a 1.52E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96152
PNG
(2-keto-6-methoxy-N-(2-pyridylmethyl)chromene-3-car...)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H14N2O4/c1-22-13-5-6-15-11(8-13)9-14(17(21)23-15)16(20)19-10-12-4-2-3-7-18-12/h2-9H,10H2,1H3,(H,19,20)
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n/an/a 1.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96208
PNG
(5,6-dihydrobenzo[h]quinazolin-2-amine | 5,6-dihydr...)
Show SMILES Nc1ncc2CCc3ccccc3-c2n1
Show InChI InChI=1S/C12H11N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,7H,5-6H2,(H2,13,14,15)
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n/an/a 1.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96207
PNG
((E)-(1-methylbenzimidazol-2-yl)methylene-(1,2,4-tr...)
Show SMILES Cn1c(\C=N\n2cnnc2)nc2ccccc12
Show InChI InChI=1S/C11H10N6/c1-16-10-5-3-2-4-9(10)15-11(16)6-14-17-7-12-13-8-17/h2-8H,1H3/b14-6+
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n/an/a 1.54E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96176
PNG
(2-(4-keto-2,2-dimethyl-chroman-6-yl)oxyacetic acid...)
Show SMILES CCOC(=O)COc1ccc2OC(C)(C)CC(=O)c2c1
Show InChI InChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-13-11(7-10)12(16)8-15(2,3)20-13/h5-7H,4,8-9H2,1-3H3
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n/an/a 1.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM37759
PNG
(2-furancarboxylic acid [3-(2-methoxyphenyl)-2-meth...)
Show SMILES COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
Show InChI InChI=1S/C22H16O6/c1-13-20(15-6-3-4-7-17(15)25-2)21(23)16-10-9-14(12-19(16)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96137
PNG
(MLS002608802 | SMR001527543 | cid_240668)
Show SMILES O=C1CCC(=O)c2ccc3CCc4ccc1c2c34
Show InChI InChI=1S/C16H12O2/c17-13-7-8-14(18)12-6-4-10-2-1-9-3-5-11(13)16(12)15(9)10/h3-6H,1-2,7-8H2
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n/an/a 1.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96124
PNG
(5-[(E)-2-(2-Chloro-phenyl)-vinyl]-[1,3,4]thiadiazo...)
Show SMILES Nc1nnc(\C=C\c2ccccc2Cl)s1
Show InChI InChI=1S/C10H8ClN3S/c11-8-4-2-1-3-7(8)5-6-9-13-14-10(12)15-9/h1-6H,(H2,12,14)/b6-5+
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n/an/a 1.59E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96165
PNG
(2-(5-chloranylthiophen-2-yl)-N-(2-methyl-2-morphol...)
Show SMILES CC(C)(CNC(=O)c1cc(nc2ccccc12)-c1ccc(Cl)s1)N1CCOCC1
Show InChI InChI=1S/C22H24ClN3O2S/c1-22(2,26-9-11-28-12-10-26)14-24-21(27)16-13-18(19-7-8-20(23)29-19)25-17-6-4-3-5-15(16)17/h3-8,13H,9-12,14H2,1-2H3,(H,24,27)
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n/an/a 1.59E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96226
PNG
(2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid ...)
Show SMILES CNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C12H10N2O3S/c1-13-18(16,17)10-6-5-9-11-7(10)3-2-4-8(11)12(15)14-9/h2-6,13H,1H3,(H,14,15)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96154
PNG
(3-ethoxy-2-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1...)
Show SMILES CCOc1n(CC)nc2cc(ccc12)C(=O)NC1CCCc2ccccc12
Show InChI InChI=1S/C22H25N3O2/c1-3-25-22(27-4-2)18-13-12-16(14-20(18)24-25)21(26)23-19-11-7-9-15-8-5-6-10-17(15)19/h5-6,8,10,12-14,19H,3-4,7,9,11H2,1-2H3,(H,23,26)
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n/an/a 1.64E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM52034
PNG
((2R)-1-[2-(4-ethyl-2-keto-8-methyl-chromen-7-yl)ox...)
Show SMILES CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(O)=O)ccc12
Show InChI InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96155
PNG
(1-(4-Fluoro-benzyl)-4-(3,4,5-trimethoxy-phenyl)-1,...)
Show SMILES COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C1c1cc(OC)c(OC)c(OC)c1)C(=O)OC
Show InChI InChI=1S/C25H26FNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3
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n/an/a 1.65E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM34695
PNG
(1-Cyclohexyl-2-[(furan-2-carbonyl)-amino]-1H-pyrro...)
Show SMILES CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C24H24N4O4/c1-2-31-24(30)19-20-22(26-17-12-7-6-11-16(17)25-20)28(15-9-4-3-5-10-15)21(19)27-23(29)18-13-8-14-32-18/h6-8,11-15H,2-5,9-10H2,1H3,(H,27,29)
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n/an/a 1.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96215
PNG
(3-(3,4-dimethoxyphenyl)-N-methyl-6-imidazo[1,2-b]p...)
Show SMILES CNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1
Show InChI InChI=1S/C15H16N4O2/c1-16-14-6-7-15-17-9-11(19(15)18-14)10-4-5-12(20-2)13(8-10)21-3/h4-9H,1-3H3,(H,16,18)
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n/an/a 1.69E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96232
PNG
(MLS003120026 | N-(2-acetamidoethyl)-4-(1,3-benzodi...)
Show SMILES CC(=O)NCCNC(=O)C1Cc2c(O1)nccc2-c1ccc2OCOc2c1
Show InChI InChI=1S/C19H19N3O5/c1-11(23)20-6-7-21-18(24)17-9-14-13(4-5-22-19(14)27-17)12-2-3-15-16(8-12)26-10-25-15/h2-5,8,17H,6-7,9-10H2,1H3,(H,20,23)(H,21,24)
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n/an/a 1.73E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96136
PNG
(MLS003120055 | SMR001289294 | [4-(1,3-benzodioxol-...)
Show SMILES CN1CCN(CC1)C(=O)C1Cc2c(O1)nccc2-c1ccc2OCOc2c1
Show InChI InChI=1S/C20H21N3O4/c1-22-6-8-23(9-7-22)20(24)18-11-15-14(4-5-21-19(15)27-18)13-2-3-16-17(10-13)26-12-25-16/h2-5,10,18H,6-9,11-12H2,1H3
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n/an/a 1.73E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96144
PNG
(MLS000033462 | N-[3-(3-Cyano-6-methoxy-quinolin-2-...)
Show SMILES COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(cc2c1)C#N
Show InChI InChI=1S/C24H26N4O5/c1-30-18-6-7-19-15(11-18)10-17(14-25)23(28-19)26-8-5-9-27-24(29)16-12-20(31-2)22(33-4)21(13-16)32-3/h6-7,10-13H,5,8-9H2,1-4H3,(H,26,28)(H,27,29)
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n/an/a 1.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM58897
PNG
(4-[2,4,6-tris(4-methylphenyl)-1-pyridin-1-iumyl]be...)
Show SMILES Cc1ccc(cc1)-c1cc(-c2ccc(C)cc2)[n+](-c2ccc(cc2)C([O-])=O)c(c1)-c1ccc(C)cc1
Show InChI InChI=1S/C33H27NO2/c1-22-4-10-25(11-5-22)29-20-31(26-12-6-23(2)7-13-26)34(30-18-16-28(17-19-30)33(35)36)32(21-29)27-14-8-24(3)9-15-27/h4-21H,1-3H3
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n/an/a 1.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM41858
PNG
(3-(4-methoxyphenyl)-4-methyl-2H-pyrano[2,3-c]pyraz...)
Show SMILES COc1ccc(cc1)-c1[nH]nc2oc(=O)cc(C)c12
Show InChI InChI=1S/C14H12N2O3/c1-8-7-11(17)19-14-12(8)13(15-16-14)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,15,16)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96158
PNG
(MLS000036835 | N-[amino-[(6-methoxy-4-methyl-2-qui...)
Show SMILES COc1ccc2nc(N=C(N)NC(=O)C(C)(C)C)nc(C)c2c1
Show InChI InChI=1S/C16H21N5O2/c1-9-11-8-10(23-5)6-7-12(11)19-15(18-9)21-14(17)20-13(22)16(2,3)4/h6-8H,1-5H3,(H3,17,18,19,20,21,22)
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n/an/a 1.89E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96126
PNG
(MLS000762637 | N-[5-(2-methoxyphenyl)-1,3,4-thiadi...)
Show SMILES COC(=O)Nc1nnc(s1)-c1ccccc1OC
Show InChI InChI=1S/C11H11N3O3S/c1-16-8-6-4-3-5-7(8)9-13-14-10(18-9)12-11(15)17-2/h3-6H,1-2H3,(H,12,14,15)
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n/an/a 1.90E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96219
PNG
(2-(1,3-dimethyl-4-pyrazolyl)-4-quinolinecarboxylic...)
Show SMILES Cc1nn(C)cc1-c1cc(C(O)=O)c2ccccc2n1
Show InChI InChI=1S/C15H13N3O2/c1-9-12(8-18(2)17-9)14-7-11(15(19)20)10-5-3-4-6-13(10)16-14/h3-8H,1-2H3,(H,19,20)
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n/an/a 1.91E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96230
PNG
(MLS000052286 | N-(1-adamantylmethyl)-2-ethyl-3-met...)
Show SMILES CCn1nc2cc(ccc2c1OC)C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-25-21(27-2)18-5-4-17(9-19(18)24-25)20(26)23-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,3,6-8,10-13H2,1-2H3,(H,23,26)
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n/an/a 1.94E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96123
PNG
(4-methoxy-1,2-dihydroimidazo[1,2-a]quinoxaline | I...)
Show SMILES COC1=Nc2ccccc2N2CCN=C12
Show InChI InChI=1S/C11H11N3O/c1-15-11-10-12-6-7-14(10)9-5-3-2-4-8(9)13-11/h2-5H,6-7H2,1H3
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n/an/a 2.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96164
PNG
(2-keto-6-methoxy-N-methyl-chromene-3-carboxamide |...)
Show SMILES CNC(=O)c1cc2cc(OC)ccc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-13-11(14)9-6-7-5-8(16-2)3-4-10(7)17-12(9)15/h3-6H,1-2H3,(H,13,14)
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n/an/a 2.13E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96128
PNG
(MLS003124447 | N-methyl-6-[6-(4-methyl-1-piperazin...)
Show SMILES CNc1cccc(n1)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C16H21N5/c1-17-15-5-3-4-14(19-15)13-6-7-16(18-12-13)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H,17,19)
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n/an/a 2.18E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96157
PNG
(4,7-dimethoxy-3-methyl-2,3-dihydroinden-1-one | 4,...)
Show SMILES COc1ccc(OC)c2C(=O)CC(C)c12
Show InChI InChI=1S/C12H14O3/c1-7-6-8(13)12-10(15-3)5-4-9(14-2)11(7)12/h4-5,7H,6H2,1-3H3
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n/an/a 2.23E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96205
PNG
((5Z)-5-(1,2-dihydroacenaphthylen-5-ylmethylidene)-...)
Show SMILES COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3CCc4cccc2c34)C1=O
Show InChI InChI=1S/C24H18N2O4/c1-30-20-8-3-2-7-19(20)26-23(28)18(22(27)25-24(26)29)13-16-12-11-15-10-9-14-5-4-6-17(16)21(14)15/h2-8,11-13H,9-10H2,1H3,(H,25,27,29)
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n/an/a 2.23E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96168
PNG
(5-(3-chlorophenyl)-2-keto-1H-pyridine-3-carbonitri...)
Show SMILES Clc1cccc(c1)-c1c[nH]c(=O)c(c1)C#N
Show InChI InChI=1S/C12H7ClN2O/c13-11-3-1-2-8(5-11)10-4-9(6-14)12(16)15-7-10/h1-5,7H,(H,15,16)
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n/an/a 2.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96151
PNG
(9-(4-chlorophenyl)-3,3,6,6-tetramethyl-10-(2-morph...)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C2c2ccc(Cl)cc2)C(=O)CC(C)(C)C1
Show InChI InChI=1S/C29H37ClN2O3/c1-28(2)15-21-26(23(33)17-28)25(19-5-7-20(30)8-6-19)27-22(16-29(3,4)18-24(27)34)32(21)10-9-31-11-13-35-14-12-31/h5-8,25H,9-18H2,1-4H3
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n/an/a 2.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96142
PNG
(2,2,5-Trimethyl-1,4-dihydro-2H,9H-3,7-dioxa-6,9,11...)
Show SMILES Cc1nc2oc3c([nH]cnc3=O)c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C15H15N3O3/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)18-7)13(19)17-6-16-11/h6H,4-5H2,1-3H3,(H,16,17,19)
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n/an/a 2.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96101
PNG
(MLS001158310 | N-cyclohexyl-2,3-bis(oxidanylidene)...)
Show SMILES O=C(NC1CCCCC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H15N3O3/c19-13(16-10-4-2-1-3-5-10)9-6-7-11-12(8-9)18-15(21)14(20)17-11/h6-8,10H,1-5H2,(H,16,19)
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n/an/a 2.36E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM66330
PNG
(MLS000536978 | N-(1,3-diketoisoindolin-5-yl)tetrah...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)c2c1)C1CCCO1
Show InChI InChI=1S/C13H12N2O4/c16-11-8-4-3-7(6-9(8)12(17)15-11)14-13(18)10-2-1-5-19-10/h3-4,6,10H,1-2,5H2,(H,14,18)(H,15,16,17)
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n/an/a 2.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96213
PNG
(5-[(2-keto-4-propyl-chromen-7-yl)oxymethyl]-2-furo...)
Show SMILES CCCc1cc(=O)oc2cc(OCc3ccc(o3)C(O)=O)ccc12
Show InChI InChI=1S/C18H16O6/c1-2-3-11-8-17(19)24-16-9-12(4-6-14(11)16)22-10-13-5-7-15(23-13)18(20)21/h4-9H,2-3,10H2,1H3,(H,20,21)
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n/an/a 2.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96223
PNG
(3-Butyl-1-(2-diethylamino-ethyl)-1-(6-oxo-5,6-dihy...)
Show SMILES CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3OCOc3cc2[nH]c1=O
Show InChI InChI=1S/C22H32N4O3S/c1-4-7-8-23-22(30)26(10-9-25(5-2)6-3)14-17-11-16-12-19-20(29-15-28-19)13-18(16)24-21(17)27/h11-13H,4-10,14-15H2,1-3H3,(H,23,30)(H,24,27)
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n/an/a 2.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96167
PNG
(7-methoxy-4-(1-pyrrolidinylmethyl)-1-benzopyran-2-...)
Show SMILES COc1ccc2c(CN3CCCC3)cc(=O)oc2c1
Show InChI InChI=1S/C15H17NO3/c1-18-12-4-5-13-11(10-16-6-2-3-7-16)8-15(17)19-14(13)9-12/h4-5,8-9H,2-3,6-7,10H2,1H3
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n/an/a 2.52E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96193
PNG
(4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo...)
Show SMILES CC1(Cc2c(O1)nccc2-c1ccc2OCOc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H18N2O4/c1-22(21(25)24-15-5-3-2-4-6-15)12-17-16(9-10-23-20(17)28-22)14-7-8-18-19(11-14)27-13-26-18/h2-11H,12-13H2,1H3,(H,24,25)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96222
PNG
(4-methyl-7-(2-oxidanylidene-2-pyrrolidin-1-yl-etho...)
Show SMILES Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)ccc12
Show InChI InChI=1S/C16H17NO4/c1-11-8-16(19)21-14-9-12(4-5-13(11)14)20-10-15(18)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7,10H2,1H3
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n/an/a 2.54E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96120
PNG
(2-(esylamino)benzamide | 2-(ethylsulfonylamino)ben...)
Show SMILES CCS(=O)(=O)Nc1ccccc1C(N)=O
Show InChI InChI=1S/C9H12N2O3S/c1-2-15(13,14)11-8-6-4-3-5-7(8)9(10)12/h3-6,11H,2H2,1H3,(H2,10,12)
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n/an/a 2.58E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96175
PNG
(5-ethoxy-3-methyl-2-benzofurancarboxylic acid [2-(...)
Show SMILES CCOc1ccc2oc(C(=O)OCC(=O)NC3CCCC3)c(C)c2c1
Show InChI InChI=1S/C19H23NO5/c1-3-23-14-8-9-16-15(10-14)12(2)18(25-16)19(22)24-11-17(21)20-13-6-4-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96140
PNG
(MLS002162417 | N-(3-chlorobenzyl)-2,2-diketo-3,4-d...)
Show SMILES Clc1cccc(CNC(=O)C2=C3NS(=O)(=O)C=CN3C=CC2)c1
Show InChI InChI=1S/C15H14ClN3O3S/c16-12-4-1-3-11(9-12)10-17-15(20)13-5-2-6-19-7-8-23(21,22)18-14(13)19/h1-4,6-9,18H,5,10H2,(H,17,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96135
PNG
(Dibenzo[de,g]quinoline-6-carboxylic acid, 4,5-dihy...)
Show SMILES CCOC(=O)N1CCc2cc(OC)c(OC)c3c4cc(OC)c(OC)cc4cc1c23
Show InChI InChI=1S/C23H25NO6/c1-6-30-23(25)24-8-7-13-10-19(28-4)22(29-5)21-15-12-18(27-3)17(26-2)11-14(15)9-16(24)20(13)21/h9-12H,6-8H2,1-5H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96220
PNG
(3-phenyl-1-benzopyran-2-one | 3-phenyl-2H-chromen-...)
Show SMILES O=c1oc2ccccc2cc1-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)17-15/h1-10H
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96233
PNG
(2-(dimethylamino)-4-phenylmethoxy-8H-pteridin-7-on...)
Show SMILES CN(C)c1nc(OCc2ccccc2)c2ncc(=O)[nH]c2n1
Show InChI InChI=1S/C15H15N5O2/c1-20(2)15-18-13-12(16-8-11(21)17-13)14(19-15)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18,19,21)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96106
PNG
(2-(2-methyl-4-quinolinyl)-1,3-benzoxazole | 2-(2-m...)
Show SMILES Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1
Show InChI InChI=1S/C17H12N2O/c1-11-10-13(12-6-2-3-7-14(12)18-11)17-19-15-8-4-5-9-16(15)20-17/h2-10H,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96105
PNG
(1-methyl-2-(1-methyl-2-pyrrolyl)benzimidazole | 1-...)
Show SMILES Cn1cccc1-c1nc2ccccc2n1C
Show InChI InChI=1S/C13H13N3/c1-15-9-5-8-12(15)13-14-10-6-3-4-7-11(10)16(13)2/h3-9H,1-2H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM65702
PNG
(1-(4-ethoxyphenyl)-3-[(1-hydroxynaphthalene-2-carb...)
Show SMILES CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
Show InChI InChI=1S/C20H19N3O4/c1-2-27-15-10-8-14(9-11-15)21-20(26)23-22-19(25)17-12-7-13-5-3-4-6-16(13)18(17)24/h3-12,24H,2H2,1H3,(H,22,25)(H2,21,23,26)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM55967
PNG
(MLS000031765 | N-(5,7-Dimethyl-2-oxo-1,2-dihydro-q...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCN1CCCC1=O)Cc1cc2c(C)cc(C)cc2[nH]c1=O
Show InChI InChI=1S/C26H31N3O5S/c1-18-14-19(2)23-16-20(26(31)27-24(23)15-18)17-29(13-5-12-28-11-4-6-25(28)30)35(32,33)22-9-7-21(34-3)8-10-22/h7-10,14-16H,4-6,11-13,17H2,1-3H3,(H,27,31)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96214
PNG
((6E)-6-[(1-naphthalenylamino)methylidene]-1-cycloh...)
Show SMILES Oc1ccccc1C=Nc1cccc2ccccc12
Show InChI InChI=1S/C17H13NO/c19-17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-12,19H
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96237
PNG
(5,6-Dimethyl-2-thiophen-2-yl-pyrazolo[1,5-a]pyrimi...)
Show SMILES Cc1nc2cc([nH]n2c(=O)c1C)-c1cccs1
Show InChI InChI=1S/C12H11N3OS/c1-7-8(2)13-11-6-9(10-4-3-5-17-10)14-15(11)12(7)16/h3-6,14H,1-2H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM51684
PNG
((4E)-5-methyl-2-phenyl-4-[(3-quinolinylamino)methy...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cnc2ccccc2c1
Show InChI InChI=1S/C20H16N4O/c1-14-18(20(25)24(23-14)17-8-3-2-4-9-17)13-21-16-11-15-7-5-6-10-19(15)22-12-16/h2-13,23H,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96209
PNG
(2-Phenyl-6-piperidin-1-ylmethyl-pyridin-3-ol | 2-p...)
Show SMILES Oc1ccc(CN2CCCCC2)nc1-c1ccccc1
Show InChI InChI=1S/C17H20N2O/c20-16-10-9-15(13-19-11-5-2-6-12-19)18-17(16)14-7-3-1-4-8-14/h1,3-4,7-10,20H,2,5-6,11-13H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96190
PNG
(6-Ethyl-5-methyl-3-phenyl-4H-pyrazolo[1,5-a]pyrimi...)
Show SMILES CCc1c(C)nc2c(c[nH]n2c1=O)-c1ccccc1
Show InChI InChI=1S/C15H15N3O/c1-3-12-10(2)17-14-13(9-16-18(14)15(12)19)11-7-5-4-6-8-11/h4-9,16H,3H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96203
PNG
(MLS000585690 | N-(4-oxidanylidene-2-pyridin-2-yl-1...)
Show SMILES CC(=O)NN1C(Nc2ccccc2C1=O)c1ccccn1
Show InChI InChI=1S/C15H14N4O2/c1-10(20)18-19-14(13-8-4-5-9-16-13)17-12-7-3-2-6-11(12)15(19)21/h2-9,14,17H,1H3,(H,18,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM38944
PNG
(2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methyl-1...)
Show SMILES CN1CCN(CC1)C(=O)COc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C20H21N3O2S/c1-22-10-12-23(13-11-22)19(24)14-25-16-8-6-15(7-9-16)20-21-17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96227
PNG
(1-Furan-2-ylmethyl-2-imino-10-oxo-1,10-dihydro-2H-...)
Show SMILES N=c1c(cc2c(nc3ccccn3c2=O)n1Cc1ccco1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H23N5O3/c24-20-17(22(29)25-15-7-2-1-3-8-15)13-18-21(28(20)14-16-9-6-12-31-16)26-19-10-4-5-11-27(19)23(18)30/h4-6,9-13,15,24H,1-3,7-8,14H2,(H,25,29)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96238
PNG
(2-(6-chloranyl-3,4-dimethyl-2-oxidanylidene-chrome...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)c(Cl)cc12
Show InChI InChI=1S/C20H23ClN2O5/c1-12-13(2)20(26)28-16-10-17(15(21)9-14(12)16)27-11-18(24)22-6-4-8-23-7-3-5-19(23)25/h9-10H,3-8,11H2,1-2H3,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96201
PNG
(MLS000533541 | N-(1,3-diketo-2-methyl-isoindolin-5...)
Show SMILES CCC(=O)Nc1ccc2C(=O)N(C)C(=O)c2c1
Show InChI InChI=1S/C12H12N2O3/c1-3-10(15)13-7-4-5-8-9(6-7)12(17)14(2)11(8)16/h4-6H,3H2,1-2H3,(H,13,15)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM75452
PNG
(MLS000092095 | N-(1,2-oxazol-3-yl)-5-oxidanylidene...)
Show SMILES O=C(Nc1ccon1)c1cnc2sccn2c1=O
Show InChI InChI=1S/C10H6N4O3S/c15-8(12-7-1-3-17-13-7)6-5-11-10-14(9(6)16)2-4-18-10/h1-5H,(H,12,13,15)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM44606
PNG
(5-(4-bromophenyl)-7-thiophen-2-yl-1,5,6,7-tetrahyd...)
Show SMILES Nc1nc2NC(CC(c3cccs3)n2n1)c1ccc(Br)cc1
Show InChI InChI=1S/C15H14BrN5S/c16-10-5-3-9(4-6-10)11-8-12(13-2-1-7-22-13)21-15(18-11)19-14(17)20-21/h1-7,11-12H,8H2,(H3,17,18,19,20)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96225
PNG
(6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo...)
Show SMILES COc1ccc2oc(=N)c(cc2c1)-c1nnc2CCCCCn12
Show InChI InChI=1S/C17H18N4O2/c1-22-12-6-7-14-11(9-12)10-13(16(18)23-14)17-20-19-15-5-3-2-4-8-21(15)17/h6-7,9-10,18H,2-5,8H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM47668
PNG
(MLS000685725 | N-[(5Z)-5-(1-acetyl-2-keto-indolin-...)
Show SMILES CC(=O)N1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c2ccccc12
Show InChI InChI=1S/C20H13N3O5S2/c1-10(24)22-14-5-3-2-4-13(14)15(18(22)27)16-19(28)23(20(29)30-16)21-17(26)11-6-8-12(25)9-7-11/h2-9,25H,1H3,(H,21,26)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96109
PNG
(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-o...)
Show SMILES CC1=CC2=NCC(O)CN2C=C1
Show InChI InChI=1S/C9H12N2O/c1-7-2-3-11-6-8(12)5-10-9(11)4-7/h2-4,8,12H,5-6H2,1H3
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n/an/a 5.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96198
PNG
(1-(2-methoxy-3-dibenzofuranyl)-3-(3-methylphenyl)t...)
Show SMILES COc1cc2c(cc1NC(=S)Nc1cccc(C)c1)oc1ccccc21
Show InChI InChI=1S/C21H18N2O2S/c1-13-6-5-7-14(10-13)22-21(26)23-17-12-19-16(11-20(17)24-2)15-8-3-4-9-18(15)25-19/h3-12H,1-2H3,(H2,22,23,26)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96161
PNG
(3-(4,7-dimethyl-1-quinolin-1-iumyl)-1-propanesulfo...)
Show SMILES Cc1ccc2c(C)cc[n+](CCCS([O-])(=O)=O)c2c1
Show InChI InChI=1S/C14H17NO3S/c1-11-4-5-13-12(2)6-8-15(14(13)10-11)7-3-9-19(16,17)18/h4-6,8,10H,3,7,9H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM49608
PNG
(3-(4-Biphenyl-4-yl-thiazol-2-ylamino)-6,7-dimethox...)
Show SMILES COc1ccc2C(Nc3nc(cs3)-c3ccc(cc3)-c3ccccc3)OC(=O)c2c1OC
Show InChI InChI=1S/C25H20N2O4S/c1-29-20-13-12-18-21(22(20)30-2)24(28)31-23(18)27-25-26-19(14-32-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,23H,1-2H3,(H,26,27)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM66472
PNG
(2-[(2,6-dimethylphenyl)carbamothioylamino]-N-(fura...)
Show SMILES Cc1cccc(C)c1NC(=S)Nc1ccccc1C(=O)NCc1ccco1
Show InChI InChI=1S/C21H21N3O2S/c1-14-7-5-8-15(2)19(14)24-21(27)23-18-11-4-3-10-17(18)20(25)22-13-16-9-6-12-26-16/h3-12H,13H2,1-2H3,(H,22,25)(H2,23,24,27)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM46589
PNG
(2-[(1,8-diamino-5-cyano-6-piperidin-1-yl-2,7-napht...)
Show SMILES Nc1nc(SCC(O)=O)cc2c(C#N)c(nc(N)c12)N1CCCCC1
Show InChI InChI=1S/C16H18N6O2S/c17-7-10-9-6-11(25-8-12(23)24)20-14(18)13(9)15(19)21-16(10)22-4-2-1-3-5-22/h6H,1-5,8H2,(H2,18,20)(H2,19,21)(H,23,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96186
PNG
(1-naphthyl-[[5-(4-nitrophenyl)-2-furyl]methylene]a...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\c2cccc3ccccc23)o1
Show InChI InChI=1S/C21H14N2O3/c24-23(25)17-10-8-16(9-11-17)21-13-12-18(26-21)14-22-20-7-3-5-15-4-1-2-6-19(15)20/h1-14H/b22-14+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM76622
PNG
((4-benzoxyphenyl)-pyrrolidino-methanethione | (4-p...)
Show SMILES S=C(N1CCCC1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C18H19NOS/c21-18(19-12-4-5-13-19)16-8-10-17(11-9-16)20-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM49594
PNG
(MLS000567581 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES O=C(Nc1ccc2OCCOc2c1)c1cccs1
Show InChI InChI=1S/C13H11NO3S/c15-13(12-2-1-7-18-12)14-9-3-4-10-11(8-9)17-6-5-16-10/h1-4,7-8H,5-6H2,(H,14,15)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96163
PNG
(1-[1-[1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol...)
Show SMILES COc1ccc(Cn2nnnc2C(CC(C)C)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H32N6O/c1-19(2)17-23(29-15-13-28(14-16-29)21-7-5-4-6-8-21)24-25-26-27-30(24)18-20-9-11-22(31-3)12-10-20/h4-12,19,23H,13-18H2,1-3H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM58012
PNG
(1-(1-naphthylmethyleneamino)-4-phenyl-4-imidazolin...)
Show SMILES S=c1[nH]c(cn1N=Cc1cccc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C20H15N3S/c24-20-22-19(16-8-2-1-3-9-16)14-23(20)21-13-17-11-6-10-15-7-4-5-12-18(15)17/h1-14H,(H,22,24)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96194
PNG
(5-[(2-carboxyphenyl)sulfamoyl]-2-hydroxy-benzoic a...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11NO7S/c16-12-6-5-8(7-10(12)14(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96113
PNG
(MLS000097244 | SMR000075758 | [4-(2-hydroxy-3-morp...)
Show SMILES OC(COc1ccc(cc1)C(=O)c1ccccc1)CN1CCOCC1
Show InChI InChI=1S/C20H23NO4/c22-18(14-21-10-12-24-13-11-21)15-25-19-8-6-17(7-9-19)20(23)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96221
PNG
(1,4,5-triphenylpyrrolidine-2,3-dione | 1,4,5-triph...)
Show SMILES O=C1C(C(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H17NO2/c24-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(22(21)25)18-14-8-3-9-15-18/h1-15,19-20H
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96174
PNG
(2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-y...)
Show SMILES COC(=O)CN(c1ccc2OCCOc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H17NO6S/c1-22-17(19)12-18(25(20,21)14-5-3-2-4-6-14)13-7-8-15-16(11-13)24-10-9-23-15/h2-8,11H,9-10,12H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96098
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid naph...)
Show SMILES O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H18N2O/c23-20(22-13-12-15-6-1-2-8-17(15)14-22)21-19-11-5-9-16-7-3-4-10-18(16)19/h1-11H,12-14H2,(H,21,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96153
PNG
(2,2'-[(2,5-dimethyl-3,4-furandiyl)bis(carbonyl...)
Show SMILES Cc1oc(C)c(C(=O)Nc2ccc(CC(O)=O)cc2)c1C(=O)Nc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C24H22N2O7/c1-13-21(23(31)25-17-7-3-15(4-8-17)11-19(27)28)22(14(2)33-13)24(32)26-18-9-5-16(6-10-18)12-20(29)30/h3-10H,11-12H2,1-2H3,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96149
PNG
(4-[2-hydroxy-3-(2-isopropyl-5-methyl-cyclohexoxy)p...)
Show SMILES CCOC(=O)N1CCN(CC(O)COC2CC(C)CCC2C(C)C)CC1
Show InChI InChI=1S/C20H38N2O4/c1-5-25-20(24)22-10-8-21(9-11-22)13-17(23)14-26-19-12-16(4)6-7-18(19)15(2)3/h15-19,23H,5-14H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96236
PNG
(12-Imino-9-propyl-10,11-dioxa-tricyclo[5.3.2.0*1,6...)
Show SMILES CCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
Show InChI InChI=1S/C16H18N4O2/c1-2-5-12-14(8-17,9-18)15(10-19)11-6-3-4-7-16(11,21-12)22-13(15)20/h11-12,20H,2-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96206
PNG
(MLS000775730 | N,N-dimethylformamide;(E)-3-(3-fluo...)
Show SMILES Fc1cccc(\C=C\C(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ncccn2)c1
Show InChI InChI=1S/C19H15FN4O3S/c20-15-4-1-3-14(13-15)5-10-18(25)23-16-6-8-17(9-7-16)28(26,27)24-19-21-11-2-12-22-19/h1-13H,(H,23,25)(H,21,22,24)/b10-5+
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96182
PNG
(2-[(2-keto-2-piperidino-ethyl)thio]-3-(2-methoxyet...)
Show SMILES COCCn1c(SCC(=O)N2CCCCC2)nc2CCSc2c1=O
Show InChI InChI=1S/C16H23N3O3S2/c1-22-9-8-19-15(21)14-12(5-10-23-14)17-16(19)24-11-13(20)18-6-3-2-4-7-18/h2-11H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM82985
PNG
(2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-...)
Show SMILES CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1
Show InChI InChI=1S/C15H13N5O3S4/c1-2-3-24-15-20-19-14(27-15)18-10(23)6-25-13-7(5-16)11-12(26-13)8(21)4-9(22)17-11/h4H,2-3,6H2,1H3,(H2,17,21,22)(H,18,19,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96148
PNG
(4-(2-chloranylphenoxy)-2-methylsulfanyl-pyrimidine...)
Show SMILES CSc1nccc(Oc2ccccc2Cl)n1
Show InChI InChI=1S/C11H9ClN2OS/c1-16-11-13-7-6-10(14-11)15-9-5-3-2-4-8(9)12/h2-7H,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96195
PNG
(2-(2-bromanyl-4-fluoranyl-phenoxy)-N-(2-cyanoethyl...)
Show SMILES Fc1ccc(OCC(=O)N(CCC#N)c2ccccc2F)c(Br)c1
Show InChI InChI=1S/C17H13BrF2N2O2/c18-13-10-12(19)6-7-16(13)24-11-17(23)22(9-3-8-21)15-5-2-1-4-14(15)20/h1-2,4-7,10H,3,9,11H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96100
PNG
(2-[2-(2-Chloro-acetyl)-6,7-dimethoxy-1,2,3,4-tetra...)
Show SMILES COc1cc2CCN(C(C3C(=O)CC(C)CC3=O)c2cc1OC)C(=O)CCl
Show InChI InChI=1S/C20H24ClNO5/c1-11-6-14(23)19(15(24)7-11)20-13-9-17(27-3)16(26-2)8-12(13)4-5-22(20)18(25)10-21/h8-9,11,19-20H,4-7,10H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96129
PNG
(1-[3-[(2-fluorophenyl)sulfonylamino]-1-oxopropyl]-...)
Show SMILES NC(=O)C1CCN(CC1)C(=O)CCNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C15H20FN3O4S/c16-12-3-1-2-4-13(12)24(22,23)18-8-5-14(20)19-9-6-11(7-10-19)15(17)21/h1-4,11,18H,5-10H2,(H2,17,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96141
PNG
((3-p-Tolyl-quinoxalin-2-yl)-hydrazine | MLS0007691...)
Show SMILES Cc1ccc(cc1)-c1nc2ccccc2nc1NN
Show InChI InChI=1S/C15H14N4/c1-10-6-8-11(9-7-10)14-15(19-16)18-13-5-3-2-4-12(13)17-14/h2-9H,16H2,1H3,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96112
PNG
(2-amino-4-cyclopropyl-6-phenyl-cyclohexa-1,3-diene...)
Show SMILES N=C1C(C#N)C(CC(C2CC2)=C1C#N)c1ccccc1
Show InChI InChI=1S/C17H15N3/c18-9-15-13(11-4-2-1-3-5-11)8-14(12-6-7-12)16(10-19)17(15)20/h1-5,12-13,15,20H,6-8H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96166
PNG
((2Z)-7-methoxy-2-(phenylimino)-2H-chromene-3-carbo...)
Show SMILES COc1ccc2cc(C(N)=O)\c(=N\c3ccccc3)oc2c1
Show InChI InChI=1S/C17H14N2O3/c1-21-13-8-7-11-9-14(16(18)20)17(22-15(11)10-13)19-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,20)/b19-17-
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96117
PNG
((4-Methoxy-benzyl)-(4-methoxy-naphthalen-1-ylmethy...)
Show SMILES COc1ccc(CNCc2ccc(OC)c3ccccc23)cc1
Show InChI InChI=1S/C20H21NO2/c1-22-17-10-7-15(8-11-17)13-21-14-16-9-12-20(23-2)19-6-4-3-5-18(16)19/h3-12,21H,13-14H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM33587
PNG
(3-[(1,3-benzoxazol-2-ylthio)acetyl]-2H-chromen-2-o...)
Show SMILES O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C18H11NO4S/c20-14(10-24-18-19-13-6-2-4-8-16(13)23-18)12-9-11-5-1-3-7-15(11)22-17(12)21/h1-9H,10H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q25719N6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%