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Compile Data Set for Download or QSAR

Found 127 hits Enz. Inhib. hit(s) with Target = 'Isocitrate lyase'   
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
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351206
PNG
(CHEMBL1818383)
Show SMILES COc1c2n(cc(C(O)=O)c([O-])c2cc(F)c1=[N+]1C(C)CN(CC1C)C(=O)CC[N+]([O-])=O)C1CC1
Show InChI InChI=1S/C23H27FN4O7/c1-12-9-25(18(29)6-7-27(33)34)10-13(2)28(12)20-17(24)8-15-19(22(20)35-3)26(14-4-5-14)11-16(21(15)30)23(31)32/h8,11-14H,4-7,9-10H2,1-3H3,(H,31,32)
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n/an/a 100n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351204
PNG
(CHEMBL1818381)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C20H21FN4O6/c21-15-9-13-16(24(12-1-2-12)11-14(19(13)27)20(28)29)10-17(15)22-5-7-23(8-6-22)18(26)3-4-25(30)31/h9-12H,1-8H2,(H,28,29)
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n/an/a 120n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351203
PNG
(CHEMBL1818380)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C19H21FN4O6/c1-2-21-11-13(19(27)28)18(26)12-9-14(20)16(10-15(12)21)22-5-7-23(8-6-22)17(25)3-4-24(29)30/h9-11H,2-8H2,1H3,(H,27,28)
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n/an/a 200n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351205
PNG
(CHEMBL1818382)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CC3C)C(=O)CC[N+]([O-])=O)c(F)c12
Show InChI InChI=1S/C20H22F2N4O6/c1-3-23-10-13(20(29)30)19(28)12-8-14(21)18(16(22)17(12)23)25-7-6-24(9-11(25)2)15(27)4-5-26(31)32/h8,10-11H,3-7,9H2,1-2H3,(H,29,30)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329696
PNG
((3-Bromo-4,5-dihydroxyphenyl)(2,3-dibromo-4,5-dihy...)
Show SMILES Oc1cc(cc(Br)c1O)C(=O)c1cc(O)c(O)c(Br)c1Br
Show InChI InChI=1S/C13H7Br3O5/c14-6-1-4(2-7(17)12(6)20)11(19)5-3-8(18)13(21)10(16)9(5)15/h1-3,17-18,20-21H
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n/an/a 2.65E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50351162
PNG
(CHEMBL1818098 | CHEMBL1818099)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@H]21)=C\OS([O-])(=O)=O
Show InChI InChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/p-1/b19-17+/t20-,21-,22-,24+,25-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402853
PNG
(CHEMBL2204152)
Show SMILES Oc1ccc(cc1Br)C1=C(C(=O)c2cc(Br)c(O)c(Br)c2)C(=O)O\C1=C/c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C24H11Br5O6/c25-12-6-10(1-2-17(12)30)19-18(5-9-3-13(26)22(32)14(27)4-9)35-24(34)20(19)21(31)11-7-15(28)23(33)16(29)8-11/h1-8,30,32-33H/b18-5-
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n/an/a 7.62E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate pheny...


Bioorg Med Chem Lett 23: 4099-101 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.051
BindingDB Entry DOI: 10.7270/Q2Z3212D
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329695
PNG
(Bis(3-bromo-4,5-dihydroxyphenyl)methanone | CHEMBL...)
Show SMILES Oc1cc(cc(Br)c1O)C(=O)c1cc(O)c(O)c(Br)c1
Show InChI InChI=1S/C13H8Br2O5/c14-7-1-5(3-9(16)12(7)19)11(18)6-2-8(15)13(20)10(17)4-6/h1-4,16-17,19-20H
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n/an/a 8.89E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402853
PNG
(CHEMBL2204152)
Show SMILES Oc1ccc(cc1Br)C1=C(C(=O)c2cc(Br)c(O)c(Br)c2)C(=O)O\C1=C/c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C24H11Br5O6/c25-12-6-10(1-2-17(12)30)19-18(5-9-3-13(26)22(32)14(27)4-9)35-24(34)20(19)21(31)11-7-15(28)23(33)16(29)8-11/h1-8,30,32-33H/b18-5-
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n/an/a 8.90E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotmeric analysis


J Nat Prod 75: 2055-61 (2012)


Article DOI: 10.1021/np3005562
BindingDB Entry DOI: 10.7270/Q2416Z76
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402850
PNG
(CHEMBL2204157)
Show SMILES COC(=O)C1=C(C(=O)OC1=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C25H12Br6O7/c1-37-24(35)19-18(10-6-15(30)22(34)16(31)7-10)25(36)38-23(19)17(8-2-11(26)20(32)12(27)3-8)9-4-13(28)21(33)14(29)5-9/h2-7,32-34H,1H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate pheny...


Bioorg Med Chem Lett 23: 4099-101 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.051
BindingDB Entry DOI: 10.7270/Q2Z3212D
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402850
PNG
(CHEMBL2204157)
Show SMILES COC(=O)C1=C(C(=O)OC1=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C25H12Br6O7/c1-37-24(35)19-18(10-6-15(30)22(34)16(31)7-10)25(36)38-23(19)17(8-2-11(26)20(32)12(27)3-8)9-4-13(28)21(33)14(29)5-9/h2-7,32-34H,1H3
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n/an/a 1.08E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotmeric analysis


J Nat Prod 75: 2055-61 (2012)


Article DOI: 10.1021/np3005562
BindingDB Entry DOI: 10.7270/Q2416Z76
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329693
PNG
(Bis(2,3-dibromo-4,5-dihydroxyphenyl)ether | CHEMBL...)
Show SMILES Oc1cc(Oc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C12H6Br4O5/c13-7-5(1-3(17)11(19)9(7)15)21-6-2-4(18)12(20)10(16)8(6)14/h1-2,17-20H
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n/an/a 1.16E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)
BDBM50206257
PNG
(CHEMBL387584 | CHEMBL450482 | halisulfate 1 | sodi...)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36)/p-1/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



Korea Ocean Research and Development Institute

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase


Bioorg Med Chem Lett 17: 2483-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.027
BindingDB Entry DOI: 10.7270/Q2N87BKP
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351200
PNG
(CHEMBL1818376)
Show SMILES CCN1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C9H17N3O3/c1-2-10-5-7-11(8-6-10)9(13)3-4-12(14)15/h2-8H2,1H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate pheny...


Bioorg Med Chem Lett 23: 4099-101 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.051
BindingDB Entry DOI: 10.7270/Q2Z3212D
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329699
PNG
(2,2',3-Tribromo-4,4',5,5'-tetrahydroxybibenzyl | C...)
Show SMILES Oc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O
Show InChI InChI=1S/C14H11Br3O4/c15-8-5-10(19)9(18)3-6(8)1-2-7-4-11(20)14(21)13(17)12(7)16/h3-5,18-21H,1-2H2
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n/an/a 1.48E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)
BDBM50206259
PNG
(CHEMBL230058 | hydrohalisulfate 1)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@H](O)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
Show InChI InChI=1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Korea Ocean Research and Development Institute

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase


Bioorg Med Chem Lett 17: 2483-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.027
BindingDB Entry DOI: 10.7270/Q2N87BKP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329700
PNG
((2-Bromo-4,5-dihydroxybenzyl)(2,3-dibromo-4,5-dihy...)
Show SMILES Oc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O
Show InChI InChI=1S/C14H11Br3O5/c15-8-3-10(19)9(18)1-6(8)4-22-5-7-2-11(20)14(21)13(17)12(7)16/h1-3,18-21H,4-5H2
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n/an/a 1.56E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50351162
PNG
(CHEMBL1818098 | CHEMBL1818099)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@H]21)=C\OS([O-])(=O)=O
Show InChI InChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/p-1/b19-17+/t20-,21-,22-,24+,25-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50436922
PNG
(CHEMBL2402008)
Show SMILES COc1ccc(\C=C2/OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1
Show InChI InChI=1S/C26H18Br4O6/c1-34-15-5-3-12(4-6-15)7-20-21(13-8-16(27)24(32)17(28)9-13)22(26(33)36-20)23(31)14-10-18(29)25(35-2)19(30)11-14/h3-11,23,31-32H,1-2H3/b20-7-/t23-/m0/s1
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n/an/a 1.72E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate pheny...


Bioorg Med Chem Lett 23: 4099-101 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.051
BindingDB Entry DOI: 10.7270/Q2Z3212D
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358279
PNG
(CHEMBL1922395)
Show SMILES Oc1cc(O)c(cc1Br)C(c1cc(Br)c(O)cc1O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C19H12Br2Cl2O4/c20-10-4-8(14(24)6-16(10)26)18(19-12(22)2-1-3-13(19)23)9-5-11(21)17(27)7-15(9)25/h1-7,18,24-27H
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n/an/a 1.79E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329688
PNG
(2,2',3,3'-tetrabromo-4,4',5,5'-tetrahydroxydipheny...)
Show SMILES Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
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n/an/a 1.84E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329688
PNG
(2,2',3,3'-tetrabromo-4,4',5,5'-tetrahydroxydipheny...)
Show SMILES Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
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n/an/a 1.84E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50206257
PNG
(CHEMBL387584 | CHEMBL450482 | halisulfate 1 | sodi...)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36)/p-1/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358281
PNG
(CHEMBL1922397)
Show SMILES Oc1cc(O)c(cc1Br)C(c1ccc(cc1)[N+]([O-])=O)c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C19H13Br2NO6/c20-13-5-11(15(23)7-17(13)25)19(9-1-3-10(4-2-9)22(27)28)12-6-14(21)18(26)8-16(12)24/h1-8,19,23-26H
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n/an/a 2.07E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329698
PNG
(2,2'-Dibromo-4,4',5,5'-tetrahydroxybibenzyl | CHEM...)
Show SMILES Oc1cc(Br)c(CCc2cc(O)c(O)cc2Br)cc1O
Show InChI InChI=1S/C14H12Br2O4/c15-9-5-13(19)11(17)3-7(9)1-2-8-4-12(18)14(20)6-10(8)16/h3-6,17-20H,1-2H2
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n/an/a 2.12E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351198
PNG
(CHEMBL1818286)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C9H9ClN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 2.13E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329694
PNG
(Bis(3,4-dihydroxyphenyl)methanone | CHEMBL1269420 ...)
Show SMILES Oc1ccc(cc1O)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C13H10O5/c14-9-3-1-7(5-11(9)16)13(18)8-2-4-10(15)12(17)6-8/h1-6,14-17H
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n/an/a 2.26E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274512
PNG
(CHEMBL1818097 | CHEMBL484213 | [amino(dimethylamin...)
Show SMILES C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\CCC(CCCc1ccoc1)COS([O-])(=O)=O
Show InChI InChI=1S/C25H40O5S/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28)/p-1/b20-8+/t22-,23?,25-/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358278
PNG
(CHEMBL1922394)
Show SMILES Oc1ccc(cc1)C(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C19H14Br2O5/c20-13-5-11(15(23)7-17(13)25)19(9-1-3-10(22)4-2-9)12-6-14(21)18(26)8-16(12)24/h1-8,19,22-26H
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n/an/a 2.59E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402849
PNG
(CHEMBL2204158)
Show SMILES COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C19H12Br4O7/c1-29-18(27)13(7-3-9(20)16(25)10(21)4-7)14(19(28)30-2)15(24)8-5-11(22)17(26)12(23)6-8/h3-6,25-26H,1-2H3
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n/an/a 2.63E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotmeric analysis


J Nat Prod 75: 2055-61 (2012)


Article DOI: 10.1021/np3005562
BindingDB Entry DOI: 10.7270/Q2416Z76
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358280
PNG
(CHEMBL1922396)
Show SMILES Oc1cc(O)c(cc1Br)C(c1cccc(c1)[N+]([O-])=O)c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C19H13Br2NO6/c20-13-5-11(15(23)7-17(13)25)19(9-2-1-3-10(4-9)22(27)28)12-6-14(21)18(26)8-16(12)24/h1-8,19,23-26H
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n/an/a 2.68E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358277
PNG
(CHEMBL1922393)
Show SMILES CCCCCC(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C18H20Br2O4/c1-2-3-4-5-10(11-6-13(19)17(23)8-15(11)21)12-7-14(20)18(24)9-16(12)22/h6-10,21-24H,2-5H2,1H3
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329701
PNG
(CHEMBL491516 | bis(2, 3-dibromo-4,5-dihydroxybenzy...)
Show SMILES Oc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C14H10Br4O5/c15-9-5(1-7(19)13(21)11(9)17)3-23-4-6-2-8(20)14(22)12(18)10(6)16/h1-2,19-22H,3-4H2
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n/an/a 2.81E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351202
PNG
(CHEMBL1818378)
Show SMILES [O-][N+](=O)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(10-11)18-6-8-19(9-7-18)13(21)4-5-20(22)23/h1-3,10H,4-9H2
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n/an/a 3.02E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329692
PNG
(Bis(2-bromo-4,5-dihydroxyphenyl)ether | CHEMBL1269...)
Show SMILES Oc1cc(Br)c(Oc2cc(O)c(O)cc2Br)cc1O
Show InChI InChI=1S/C12H8Br2O5/c13-5-1-7(15)9(17)3-11(5)19-12-4-10(18)8(16)2-6(12)14/h1-4,15-18H
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n/an/a 3.09E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274514
PNG
(CHEMBL492072 | [amino(dimethylamino)methylidene]az...)
Show SMILES C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS([O-])(=O)=O
Show InChI InChI=1S/C25H40O5S/c1-19-7-5-10-23-24(19,3)14-11-20(2)25(23,4)15-12-21(18-30-31(26,27)28)8-6-9-22-13-16-29-17-22/h13,16-17,20-21,23H,1,5-12,14-15,18H2,2-4H3,(H,26,27,28)/p-1/t20-,21+,23+,24-,25+/m1/s1
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n/an/a 3.13E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of candida albicans isocitrate lyase


Bioorg Med Chem Lett 18: 5377-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.059
BindingDB Entry DOI: 10.7270/Q2BV7HKT
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351207
PNG
(CHEMBL1818287)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C9H9BrN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 3.25E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274513
PNG
(CHEMBL483377 | [amino(dimethylamino)methylidene]az...)
Show SMILES C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS([O-])(=O)=O
Show InChI InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28)/p-1/t19-,20+,25+/m1/s1
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n/an/a 3.38E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of candida albicans isocitrate lyase


Bioorg Med Chem Lett 18: 5377-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.059
BindingDB Entry DOI: 10.7270/Q2BV7HKT
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351199
PNG
(CHEMBL1818370)
Show SMILES Cc1cc(NC(=O)CC[N+]([O-])=O)ccc1Br
Show InChI InChI=1S/C10H11BrN2O3/c1-7-6-8(2-3-9(7)11)12-10(14)4-5-13(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)
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n/an/a 3.68E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 3.86E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxylate phenylhydrazone by spectrophotometry


Bioorg Med Chem 20: 4082-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.002
BindingDB Entry DOI: 10.7270/Q29S1S3K
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358286
PNG
(CHEMBL1922402)
Show SMILES Oc1ccc(C(c2ccc(cc2)[N+]([O-])=O)c2cc(Br)c(O)cc2O)c(O)c1
Show InChI InChI=1S/C19H14BrNO6/c20-15-8-14(17(24)9-18(15)25)19(13-6-5-12(22)7-16(13)23)10-1-3-11(4-2-10)21(26)27/h1-9,19,22-25H
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n/an/a 4.12E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM50351201
PNG
(CHEMBL1818377)
Show SMILES [O-][N+](=O)CCC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C13H17N3O3/c17-13(6-7-16(18)19)15-10-8-14(9-11-15)12-4-2-1-3-5-12/h1-5H,6-11H2
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n/an/a 4.12E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase


Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50274475
PNG
(CHEMBL491665 | sodium (2R,3R)-9-(2,5-dihydroxyphen...)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36)/p-1/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase


J Nat Prod 74: 1805-11 (2011)


Article DOI: 10.1021/np200492k
BindingDB Entry DOI: 10.7270/Q2C53M7G
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50329689
PNG
(2,2'-dibromo-4,4',5,5'-tetrahydroxydiphenylmethane...)
Show SMILES Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O
Show InChI InChI=1S/C13H10Br2O4/c14-8-4-12(18)10(16)2-6(8)1-7-3-11(17)13(19)5-9(7)15/h2-5,16-19H,1H2
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n/an/a 4.62E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase


Bioorg Med Chem Lett 20: 6644-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.015
BindingDB Entry DOI: 10.7270/Q22V2GBW
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50358282
PNG
(CHEMBL1922398)
Show SMILES CCCCCC(c1ccc(O)cc1O)c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C18H21BrO4/c1-2-3-4-5-12(13-7-6-11(20)8-16(13)21)14-9-15(19)18(23)10-17(14)22/h6-10,12,20-23H,2-5H2,1H3
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n/an/a 4.66E+4n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase after 30 mins


Bioorg Med Chem Lett 21: 7142-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.072
BindingDB Entry DOI: 10.7270/Q28G8M3R
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50402848
PNG
(CHEMBL2204159)
Show SMILES COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C19H13Br3O7/c1-28-18(26)14(8-3-4-13(23)10(20)5-8)15(19(27)29-2)16(24)9-6-11(21)17(25)12(22)7-9/h3-7,23,25H,1-2H3
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n/an/a 4.76E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotmeric analysis


J Nat Prod 75: 2055-61 (2012)


Article DOI: 10.1021/np3005562
BindingDB Entry DOI: 10.7270/Q2416Z76
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)
BDBM50386875
PNG
(CHEMBL403176)
Show SMILES Oc1ccc(cc1)C(=O)c1nccc2c3ccccc3[nH]c12
Show InChI InChI=1S/C18H12N2O2/c21-12-7-5-11(6-8-12)18(22)17-16-14(9-10-19-17)13-3-1-2-4-15(13)20-16/h1-10,20-21H
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n/an/a 4.82E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxylate phenylhydrazone by spectrophotometry


Bioorg Med Chem 20: 4082-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.002
BindingDB Entry DOI: 10.7270/Q29S1S3K
More data for this
Ligand-Target Pair
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