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Compile Data Set for Download or QSAR

Found 21 hits of ic50 for UniProtKB: P0CT06   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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 |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 1.26E+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


(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 |r,c:23|
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


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480795
PNG
(3-Nitroporpionic Acid | 3-Nitropropionate | 3-Nitr...)
Show SMILES OC(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
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n/an/a 5.12E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50370994
PNG
(CHEMBL230057)
Show SMILES C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CCC(CCCc1ccoc1)COS([O-])(=O)=O |w:16.17|
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 6.74E+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


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50478639
PNG
((7E,12E,18R,20Z)-Variabilin | CHEMBL467744)
Show SMILES C[C@H](CCC\C(C)=C\CC\C(C)=C\CCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:27|
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m1/s1
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n/an/a 6.77E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480796
PNG
(CHEMBL574762)
Show SMILES C[C@H](CC\C=C(\C)CCC\C=C(\C)CCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:27|
Show InChI InChI=1S/C25H34O4/c1-18(8-5-6-9-19(2)12-13-22-14-15-28-17-22)10-7-11-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-17,20,26H,5-8,11-13H2,1-4H3/b18-10-,19-9-,23-16-/t20-/m1/s1
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n/an/a 7.77E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		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 9.24E+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


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480805
PNG
(CHEMBL573401)
Show SMILES [H][C@]12[C@H](OC)OCC1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO |r,c:8|
Show InChI InChI=1S/C26H42O3/c1-23(2)11-6-12-26(16-27)18(23)9-13-24(3)19-8-7-17-15-29-22(28-5)21(17)25(19,4)14-10-20(24)26/h7,18-22,27H,6,8-16H2,1-5H3/t18-,19-,20-,21+,22+,24-,25-,26+/m0/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480797
PNG
(CHEMBL573138)
Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@@H](C=O)C(=CC[C@@]34[H])C(=O)OC)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|
Show InChI InChI=1S/C28H42O5/c1-18(30)33-17-28-13-7-12-25(2,3)21(28)10-15-27(5)22-9-8-19(24(31)32-6)20(16-29)26(22,4)14-11-23(27)28/h8,16,20-23H,7,9-15,17H2,1-6H3/t20-,21-,22+,23-,26+,27-,28+/m0/s1
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n/an/a 1.19E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480803
PNG
(CHEMBL575637)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@]4([H])CCc5cocc5[C@@]4(C)CC[C@]3([H])[C@@]1(CO)CCCC2(C)C |r|
Show InChI InChI=1S/C25H38O2/c1-22(2)10-5-11-25(16-26)19(22)8-13-24(4)20-7-6-17-14-27-15-18(17)23(20,3)12-9-21(24)25/h14-15,19-21,26H,5-13,16H2,1-4H3/t19-,20+,21-,23+,24-,25+/m0/s1
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n/an/a 1.24E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480791
PNG
(CHEMBL576346)
Show SMILES [H][C@]12[C@H](O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O |r,c:8|
Show InChI InChI=1S/C27H40O5/c1-16(28)31-15-27-12-6-11-24(2,3)18(27)9-13-25(4)19-8-7-17-21(23(30)32-22(17)29)26(19,5)14-10-20(25)27/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
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n/an/a 1.50E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480798
PNG
(12-deacetoxy-23-O-acetoxyheteronemin | CHEMBL57746...)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O)OC(C)=O |r,c:8|
Show InChI InChI=1S/C31H46O7/c1-18(32)36-17-31-12-8-11-28(4,5)23(31)9-13-29(6)24(31)10-14-30(7)25(29)15-22(37-19(2)33)21-16-35-27(26(21)30)38-20(3)34/h16,22-27H,8-15,17H2,1-7H3/t22-,23-,24-,25-,26+,27-,29+,30-,31+/m0/s1
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n/an/a>1.88E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480802
PNG
(CHEMBL574521)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO)OC(C)=O |r,c:8|
Show InChI InChI=1S/C29H44O6/c1-17(31)34-20-14-23-27(5)12-8-21-26(3,4)10-7-11-29(21,16-30)22(27)9-13-28(23,6)24-19(20)15-33-25(24)35-18(2)32/h15,20-25,30H,7-14,16H2,1-6H3/t20-,21-,22-,23-,24+,25-,27+,28-,29+/m0/s1
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n/an/a>2.04E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480793
PNG
(CHEMBL572703)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C=O)OC(C)=O |r,c:8|
Show InChI InChI=1S/C29H42O6/c1-17(31)34-20-14-23-27(5)12-8-21-26(3,4)10-7-11-29(21,16-30)22(27)9-13-28(23,6)24-19(20)15-33-25(24)35-18(2)32/h15-16,20-25H,7-14H2,1-6H3/t20-,21-,22-,23-,24+,25-,27+,28-,29+/m0/s1
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n/an/a>2.05E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480800
PNG
(CHEMBL573356)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O |r,c:11|
Show InChI InChI=1S/C29H42O6/c1-17(30)33-16-29-13-7-12-26(3,4)20(29)10-14-27(5)21-9-8-19-23(28(21,6)15-11-22(27)29)25(34-18(2)31)35-24(19)32/h8,20-23,25H,7,9-16H2,1-6H3/t20-,21-,22-,23+,25+,27-,28-,29+/m0/s1
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n/an/a>2.05E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480799
PNG
(CHEMBL573363)
Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@H](C=O)C(=CC[C@@]34[H])C(=O)OC)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|
Show InChI InChI=1S/C28H42O5/c1-18(30)33-17-28-13-7-12-25(2,3)21(28)10-15-27(5)22-9-8-19(24(31)32-6)20(16-29)26(22,4)14-11-23(27)28/h8,16,20-23H,7,9-15,17H2,1-6H3/t20-,21+,22-,23+,26-,27+,28-/m1/s1
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n/an/a>2.18E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480806
PNG
(CHEMBL574761)
Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@H](C=O)C(=CC[C@@]34[H])C(O)=O)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|
Show InChI InChI=1S/C27H40O5/c1-17(29)32-16-27-12-6-11-24(2,3)20(27)9-14-26(5)21-8-7-18(23(30)31)19(15-28)25(21,4)13-10-22(26)27/h7,15,19-22H,6,8-14,16H2,1-5H3,(H,30,31)/t19-,20+,21-,22+,25-,26+,27-/m1/s1
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n/an/a>2.24E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480794
PNG
(CHEMBL573400)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO |r,c:11|
Show InChI InChI=1S/C27H40O5/c1-16(29)31-23-21-17(22(30)32-23)7-8-19-25(4)13-9-18-24(2,3)11-6-12-27(18,15-28)20(25)10-14-26(19,21)5/h7,18-21,23,28H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
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n/an/a>2.24E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480792
PNG
(CHEMBL572476)
Show SMILES [H][C@]12[C@H](OC(C)=O)OC=C1[C@@H](O)C[C@]1([H])[C@]2(C)CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C |r,c:8|
Show InChI InChI=1S/C27H42O4/c1-16(28)31-23-22-17(15-30-23)18(29)14-21-26(5)12-8-19-24(2,3)10-7-11-25(19,4)20(26)9-13-27(21,22)6/h15,18-23,29H,7-14H2,1-6H3/t18-,19-,20+,21-,22+,23-,25-,26+,27-/m0/s1
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UniProtKB/SwissProt

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Article
PubMed
n/an/a>2.32E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480801
PNG
(CHEMBL576532)
Show SMILES [H][C@@]12CCc3cocc3[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)CCC[C@]12COC(C)=O |r|
Show InChI InChI=1S/C27H40O3/c1-18(28)30-17-27-12-6-11-24(2,3)21(27)9-14-26(5)22-8-7-19-15-29-16-20(19)25(22,4)13-10-23(26)27/h15-16,21-23H,6-14,17H2,1-5H3/t21-,22+,23-,25+,26-,27+/m0/s1
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n/an/a>2.42E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair
Isocitrate lyase


(Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Ric...)		BDBM50480804
PNG
(CHEMBL501069)
Show SMILES CC(C)CC(=O)C\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](O)c1ccoc1 |r|
Show InChI InChI=1S/C25H38O3/c1-19(2)16-24(26)17-22(5)11-7-9-20(3)8-6-10-21(4)12-13-25(27)23-14-15-28-18-23/h8,11-12,14-15,18-19,25,27H,6-7,9-10,13,16-17H2,1-5H3/b20-8+,21-12+,22-11+/t25-/m0/s1
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n/an/a>2.58E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Magnaporthe grisea isocitrate lyase

J Nat Prod 71: 1866-71 (2008)


Article DOI: 10.1021/np8003694
BindingDB Entry DOI: 10.7270/Q20P12VX
More data for this
Ligand-Target Pair