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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'yoon' and Initial = 'km'   
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


(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 |r|
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


(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 |r,t:4|
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


(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 5.07E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
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 5.07E+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


(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 |r,c:22|
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 7.02E+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


(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 |r|
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 7.10E+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


(Candida albicans)		BDBM50274474
PNG
(2-(3,7-dimethyl-9-((1S,4aS,8aS)-2,5,5,8a-tetrameth...)
Show SMILES C\C(CCC\C(C)=C\Cc1cc(O)ccc1O)=C/C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |r,c:22|
Show InChI InChI=1S/C31H46O2/c1-22(11-14-25-21-26(32)15-17-28(25)33)9-7-10-23(2)12-16-27-24(3)13-18-29-30(4,5)19-8-20-31(27,29)6/h11-13,15,17,21,27,29,32-33H,7-10,14,16,18-20H2,1-6H3/b22-11+,23-12+/t27-,29-,31+/m0/s1
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n/an/a 7.68E+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


(Candida albicans)		BDBM50276442
PNG
(CHEMBL459354 | hyrtiosin B)
Show SMILES Oc1ccc2[nH]cc(C(=O)C(=O)c3c[nH]c4ccc(O)cc34)c2c1
Show InChI InChI=1S/C18H12N2O4/c21-9-1-3-15-11(5-9)13(7-19-15)17(23)18(24)14-8-20-16-4-2-10(22)6-12(14)16/h1-8,19-22H
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n/an/a 8.90E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
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 |r,c:22|
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 1.58E+5n/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


(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 |r,t:4|
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 1.86E+5n/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


(Candida albicans)		BDBM50276441
PNG
(5-hydroxyindole-3-carbaldehyde | CHEMBL506465)
Show SMILES Oc1ccc2[nH]cc(C=O)c2c1
Show InChI InChI=1S/C9H7NO2/c11-5-6-4-10-9-2-1-7(12)3-8(6)9/h1-5,10,12H
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n/an/a 2.47E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)		BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 3.01E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)		BDBM50276440
PNG
(CHEMBL505766 | hyrtiosin A)
Show SMILES OCC(=O)c1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H9NO3/c12-5-10(14)8-4-11-9-2-1-6(13)3-7(8)9/h1-4,11-13H,5H2
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n/an/a 3.18E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)		BDBM50276408
PNG
(1-carboxy-6-hydroxy-3,4-dihydro-beta-carboline | C...)
Show SMILES OC(=O)C1=NCCc2c1[nH]c1ccc(O)cc21 |t:3|
Show InChI InChI=1S/C12H10N2O3/c15-6-1-2-9-8(5-6)7-3-4-13-11(12(16)17)10(7)14-9/h1-2,5,14-15H,3-4H2,(H,16,17)
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n/an/a 3.80E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)		BDBM50276439
PNG
(5-hydroxy-1H-indole-3-carboxylic acid methyl ester...)
Show SMILES COC(=O)c1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H9NO3/c1-14-10(13)8-5-11-9-3-2-6(12)4-7(8)9/h2-5,11-12H,1H3
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n/an/a 8.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair
Isocitrate lyase


(Candida albicans)		BDBM50204438
PNG
(6-hydroxy-3,4-dihydro-1-oxo-beta-carboline | 6-hyd...)
Show SMILES Oc1ccc2[nH]c3c(CCNC3=O)c2c1
Show InChI InChI=1S/C11H10N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,13-14H,3-4H2,(H,12,15)
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n/an/a>9.89E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans isocitrate lyase

Bioorg Med Chem Lett 19: 1051-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.017
BindingDB Entry DOI: 10.7270/Q2CC11MP
More data for this
Ligand-Target Pair