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Compile Data Set for Download or QSAR

Found 233 hits Enz. Inhib. hit(s) with Target = 'Fructose-bisphosphate aldolase'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fructose-bisphosphate aldolase


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50167777
PNG
(2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...)
Show SMILES ONC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
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10n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Fructose-bisphosphate aldolase


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphate aldolase (FBA)


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


(Oryctolagus cuniculus)
BDBM50167777
PNG
(2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...)
Show SMILES ONC(=O)COP(O)(O)=O
Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
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1.00E+3n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50175712
PNG
(2-oxo-2-(phenylsulfonamido)ethyl dihydrogen phosph...)
Show SMILES OP(O)(=O)OCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C8H10NO7PS/c10-8(6-16-17(11,12)13)9-18(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H2,11,12,13)
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1.00E+5n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50175714
PNG
(2-(methylsulfonamido)-2-oxoethyl dihydrogen phosph...)
Show SMILES CS(=O)(=O)NC(=O)COP(O)(O)=O
Show InChI InChI=1S/C3H8NO7PS/c1-13(9,10)4-3(5)2-11-12(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)
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3.50E+5n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1


Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50167776
PNG
((2-Hydroxycarbamoyl-ethyl)-phosphonic acid | 3-(hy...)
Show SMILES ONC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)
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>1.00E+6n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50167776
PNG
((2-Hydroxycarbamoyl-ethyl)-phosphonic acid | 3-(hy...)
Show SMILES ONC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)
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>1.00E+6n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50175715
PNG
(3-(methylsulfonamido)-3-oxopropylphosphonic acid |...)
Show SMILES CS(=O)(=O)NC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C4H10NO6PS/c1-13(10,11)5-4(6)2-3-12(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase class 2


(Escherichia coli (strain K12))
BDBM50175713
PNG
(3-oxo-3-(phenylsulfonamido)propylphosphonic acid |...)
Show SMILES OP(O)(=O)CCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C9H12NO6PS/c11-9(6-7-17(12,13)14)10-18(15,16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class II FBP aldolase from Escherichia coli


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50175712
PNG
(2-oxo-2-(phenylsulfonamido)ethyl dihydrogen phosph...)
Show SMILES OP(O)(=O)OCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C8H10NO7PS/c10-8(6-16-17(11,12)13)9-18(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H2,11,12,13)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50175714
PNG
(2-(methylsulfonamido)-2-oxoethyl dihydrogen phosph...)
Show SMILES CS(=O)(=O)NC(=O)COP(O)(O)=O
Show InChI InChI=1S/C3H8NO7PS/c1-13(9,10)4-3(5)2-11-12(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50175713
PNG
(3-oxo-3-(phenylsulfonamido)propylphosphonic acid |...)
Show SMILES OP(O)(=O)CCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C9H12NO6PS/c11-9(6-7-17(12,13)14)10-18(15,16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50175715
PNG
(3-(methylsulfonamido)-3-oxopropylphosphonic acid |...)
Show SMILES CS(=O)(=O)NC(=O)CCP(O)(O)=O
Show InChI InChI=1S/C4H10NO6PS/c1-13(10,11)5-4(6)2-3-12(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)
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>1.00E+7n/an/an/an/an/an/an/an/a



Université Paul Sabatier

Curated by ChEMBL


Assay Description
Inhibitory activity against class I FBP aldolase from rabbit


Bioorg Med Chem Lett 15: 5375-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.006
BindingDB Entry DOI: 10.7270/Q23B5ZPF
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans zinc dependent class 2 Fba


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


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


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



Paris-Sud University

Curated by ChEMBL


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


J Med Chem 53: 7836-42 (2010)


Article DOI: 10.1021/jm1009814
BindingDB Entry DOI: 10.7270/Q2MG7PQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-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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n/an/a 198n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




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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n/an/a 213n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




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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n/an/a>370n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




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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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




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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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))
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
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