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Compile Data Set for Download or QSAR

Found 40 hits of ic50 for UniProtKB: P20839   
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
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 19n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 20n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 32n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


Bioorg Med Chem Lett 16: 3479-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.097
BindingDB Entry DOI: 10.7270/Q2HH6JP9
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50185589
PNG
((E)-2-(4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES CCc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CNCCP(O)(O)=O |w:15.16|
Show InChI InChI=1S/C18H26NO6P/c1-4-13-12(3)15-10-25-18(21)16(15)17(20)14(13)6-5-11(2)9-19-7-8-26(22,23)24/h5,19-20H,4,6-10H2,1-3H3,(H2,22,23,24)
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n/an/a 37n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


Bioorg Med Chem Lett 16: 3479-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.097
BindingDB Entry DOI: 10.7270/Q2HH6JP9
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50185592
PNG
((E)-(4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihyd...)
Show SMILES CCc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)COCP(O)(O)=O
Show InChI InChI=1S/C17H23O7P/c1-4-12-11(3)14-8-24-17(19)15(14)16(18)13(12)6-5-10(2)7-23-9-25(20,21)22/h5,18H,4,6-9H2,1-3H3,(H2,20,21,22)/b10-5+
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n/an/a 38n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


Bioorg Med Chem Lett 16: 3479-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.097
BindingDB Entry DOI: 10.7270/Q2HH6JP9
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123317
PNG
(7-Methoxy-6-oxazol-5-yl-2-p-tolyl-1H-quinolin-4-on...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccc(C)cc1
Show InChI InChI=1S/C20H16N2O3/c1-12-3-5-13(6-4-12)16-8-18(23)14-7-15(20-10-21-11-25-20)19(24-2)9-17(14)22-16/h3-11H,1-2H3,(H,22,23)
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123320
PNG
(7-Methoxy-6-oxazol-5-yl-2-thiophen-3-yl-1H-quinoli...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccsc1
Show InChI InChI=1S/C17H12N2O3S/c1-21-16-6-14-11(4-12(16)17-7-18-9-22-17)15(20)5-13(19-14)10-2-3-23-8-10/h2-9H,1H3,(H,19,20)
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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50119045
PNG
(1-(3-Methoxy-4-oxazol-5-yl-phenyl)-3-m-tolyl-urea ...)
Show SMILES COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1cnco1
Show InChI InChI=1S/C18H17N3O3/c1-12-4-3-5-13(8-12)20-18(22)21-14-6-7-15(16(9-14)23-2)17-10-19-11-24-17/h3-11H,1-2H3,(H2,20,21,22)
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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50185586
PNG
((E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydr...)
Show SMILES CCc1c(C)c2COC(=O)c2c(O)c1C=CC(C)CP(O)(O)=O |w:14.15|
Show InChI InChI=1S/C16H21O6P/c1-4-11-10(3)13-7-22-16(18)14(13)15(17)12(11)6-5-9(2)8-23(19,20)21/h5-6,9,17H,4,7-8H2,1-3H3,(H2,19,20,21)
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n/an/a 71n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


Bioorg Med Chem Lett 16: 3479-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.097
BindingDB Entry DOI: 10.7270/Q2HH6JP9
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123335
PNG
(2-(3,4-Dimethyl-phenyl)-7-methoxy-6-oxazol-5-yl-1H...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccc(C)c(C)c1
Show InChI InChI=1S/C21H18N2O3/c1-12-4-5-14(6-13(12)2)17-8-19(24)15-7-16(21-10-22-11-26-21)20(25-3)9-18(15)23-17/h4-11H,1-3H3,(H,23,24)
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n/an/a 83n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123332
PNG
(7-Methoxy-2-(4-methoxy-phenyl)-6-oxazol-5-yl-1H-qu...)
Show SMILES COc1ccc(cc1)-c1cc(O)c2cc(-c3cnco3)c(OC)cc2n1
Show InChI InChI=1S/C20H16N2O4/c1-24-13-5-3-12(4-6-13)16-8-18(23)14-7-15(20-10-21-11-26-20)19(25-2)9-17(14)22-16/h3-11H,1-2H3,(H,22,23)
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n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123324
PNG
(7-Methoxy-6-oxazol-5-yl-2-phenyl-1H-quinolin-4-one...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccccc1
Show InChI InChI=1S/C19H14N2O3/c1-23-18-9-16-13(7-14(18)19-10-20-11-24-19)17(22)8-15(21-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
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n/an/a 99n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50123321
PNG
(7-Methoxy-6-oxazol-5-yl-2-m-tolyl-1H-quinolin-4-on...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1cccc(C)c1
Show InChI InChI=1S/C20H16N2O3/c1-12-4-3-5-13(6-12)16-8-18(23)14-7-15(20-10-21-11-25-20)19(24-2)9-17(14)22-16/h3-11H,1-2H3,(H,22,23)
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against inosine monophosphate dehydrogenase IMPDH type I


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50054017
PNG
((E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-is...)
Show SMILES C\C(CCC(O)=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1O
Show InChI InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
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n/an/a 150n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50126005
PNG
(2-Benzo[b]thiophen-3-yl-6-methoxy-5-oxazol-5-yl-1H...)
Show SMILES COc1cc2[nH]c(c(C=O)c2cc1-c1cnco1)-c1csc2ccccc12
Show InChI InChI=1S/C21H14N2O3S/c1-25-18-7-17-13(6-14(18)19-8-22-11-26-19)15(9-24)21(23-17)16-10-27-20-5-3-2-4-12(16)20/h2-11,23H,1H3
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibition of 5'-inosine monophosphate dehydrogenase type I (IMPDH I)


Bioorg Med Chem Lett 13: 1273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2T1530J
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50228085
PNG
(CHEMBL238461 | N-hydroxy-6-(4-hydroxy-6-methoxy-7-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)NO
Show InChI InChI=1S/C17H21NO6/c1-9(5-7-13(19)18-22)4-6-11-15(20)14-12(8-24-17(14)21)10(2)16(11)23-3/h4,20,22H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 350n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50331099
PNG
(7-Hydroxy-6-((E)-6-hydroxy-3-methyl-hex-2-enyl)-5-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCCO
Show InChI InChI=1S/C17H22O5/c1-10(5-4-8-18)6-7-12-15(19)14-13(9-22-17(14)20)11(2)16(12)21-3/h6,18-19H,4-5,7-9H2,1-3H3/b10-6+
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n/an/a 770n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010605
PNG
(6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCCCCC(O)=O
Show InChI InChI=1S/C16H20O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h19H,3-8H2,1-2H3,(H,17,18)
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n/an/a 940n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50119012
PNG
(1H-Indole-2-carboxylic acid (3-methoxy-4-oxazol-5-...)
Show SMILES COc1cc(NC(=O)c2cc3ccccc3[nH]2)ccc1-c1cnco1
Show InChI InChI=1S/C19H15N3O3/c1-24-17-9-13(6-7-14(17)18-10-20-11-25-18)21-19(23)16-8-12-4-2-3-5-15(12)22-16/h2-11,22H,1H3,(H,21,23)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 1


Bioorg Med Chem Lett 12: 2879-82 (2002)


BindingDB Entry DOI: 10.7270/Q29886B5
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010602
PNG
(3-[2-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihyd...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC1CC1(C)CCC(O)=O
Show InChI InChI=1S/C18H22O6/c1-9-12-8-24-17(22)14(12)15(21)11(16(9)23-3)6-10-7-18(10,2)5-4-13(19)20/h10,21H,4-8H2,1-3H3,(H,19,20)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010604
PNG
(7-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC=C=C(C)CCC(O)=O |(6.21,-15.73,;6.21,-14.19,;4.88,-13.42,;3.53,-14.19,;3.53,-15.73,;2.2,-13.42,;.75,-13.91,;-.16,-12.67,;.73,-11.42,;.26,-9.96,;2.2,-11.88,;3.53,-11.11,;3.53,-9.57,;4.88,-11.88,;6.21,-11.11,;7.54,-11.86,;8.87,-11.09,;10.2,-11.86,;10.2,-13.4,;11.55,-11.09,;12.88,-11.86,;14.21,-11.11,;15.55,-11.88,;14.22,-9.57,)|
Show InChI InChI=1S/C18H20O6/c1-10(7-8-14(19)20)5-4-6-12-16(21)15-13(9-24-18(15)22)11(2)17(12)23-3/h4,21H,6-9H2,1-3H3,(H,19,20)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50331100
PNG
(CHEMBL237760 | methyl 6-(4-hydroxy-6-methoxy-7-met...)
Show SMILES COC(=O)CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1OC
Show InChI InChI=1S/C18H22O6/c1-10(6-8-14(19)22-3)5-7-12-16(20)15-13(9-24-18(15)21)11(2)17(12)23-4/h5,20H,6-9H2,1-4H3/b10-5+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010609
PNG
(7-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCCCCCC(O)=O
Show InChI InChI=1S/C17H22O6/c1-10-12-9-23-17(21)14(12)15(20)11(16(10)22-2)7-5-3-4-6-8-13(18)19/h20H,3-9H2,1-2H3,(H,18,19)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010611
PNG
(6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C\CCC(O)=O
Show InChI InChI=1S/C16H18O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)/b4-3+
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n/an/a 1.80E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010612
PNG
(7-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC#CCCCC(O)=O
Show InChI InChI=1S/C17H18O6/c1-10-12-9-23-17(21)14(12)15(20)11(16(10)22-2)7-5-3-4-6-8-13(18)19/h20H,4,6-9H2,1-2H3,(H,18,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010610
PNG
(3-[2,2-Difluoro-3-(4-hydroxy-6-methoxy-7-methyl-3-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC1C(F)(F)C1(C)CCC(O)=O
Show InChI InChI=1S/C18H20F2O6/c1-8-10-7-26-16(24)13(10)14(23)9(15(8)25-3)6-11-17(2,18(11,19)20)5-4-12(21)22/h11,23H,4-7H2,1-3H3,(H,21,22)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010606
PNG
(6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC#CCCC(O)=O
Show InChI InChI=1S/C16H16O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h19H,5-8H2,1-2H3,(H,17,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010603
PNG
(3-[2,2-Dibromo-3-(4-hydroxy-6-methoxy-7-methyl-3-o...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CC1C(Br)(Br)C1(C)CCC(O)=O
Show InChI InChI=1S/C18H20Br2O6/c1-8-10-7-26-16(24)13(10)14(23)9(15(8)25-3)6-11-17(2,18(11,19)20)5-4-12(21)22/h11,23H,4-7H2,1-3H3,(H,21,22)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50331098
PNG
(6-(4-acetoxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroi...)
Show SMILES COc1c(C)c2COC(=O)c2c(OC(C)=O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C19H22O7/c1-10(6-8-15(21)22)5-7-13-17(24-4)11(2)14-9-25-19(23)16(14)18(13)26-12(3)20/h5H,6-9H2,1-4H3,(H,21,22)/b10-5+
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n/an/a 4.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010608
PNG
(3-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CSCCC(O)=O
Show InChI InChI=1S/C14H16O6S/c1-7-8-5-20-14(18)11(8)12(17)9(13(7)19-2)6-21-4-3-10(15)16/h17H,3-6H2,1-2H3,(H,15,16)
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n/an/a 1.09E+4n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50010607
PNG
(4-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CSCCCC(O)=O
Show InChI InChI=1S/C15H18O6S/c1-8-9-6-21-15(19)12(9)13(18)10(14(8)20-2)7-22-5-3-4-11(16)17/h18H,3-7H2,1-2H3,(H,16,17)
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n/an/a 2.27E+4n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase


J Med Chem 33: 833-8 (1990)


BindingDB Entry DOI: 10.7270/Q2TM7930
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50209233
PNG
(2-{(2S,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-5-(6-amino-pu...)
Show SMILES NC(=O)c1csc(C[C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4ncnc(N)c34)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C21H29N9O11S3/c22-18-13-20(25-5-24-18)26-6-30(13)21-17(34)16(33)11(41-21)3-28-44(38,39)7-43(36,37)27-2-10-15(32)14(31)9(40-10)1-12-29-8(4-42-12)19(23)35/h4-6,9-11,14-17,21,27-28,31-34H,1-3,7H2,(H2,23,35)(H2,22,24,25)/t9-,10+,11+,14-,15+,16+,17+,21+/m0/s1
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n/an/a 2.36E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMP-dehydrogenase type 1


Bioorg Med Chem Lett 17: 3152-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.035
BindingDB Entry DOI: 10.7270/Q22Z1561
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50263242
PNG
(2-{(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-5-(6-Amino-pu...)
Show SMILES NC(=O)c1csc(n1)[C@@H]1O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H27N9O11S3/c21-16-10-18(24-4-23-16)29(5-25-10)20-14(33)12(31)9(40-20)2-27-43(37,38)6-42(35,36)26-1-8-11(30)13(32)15(39-8)19-28-7(3-41-19)17(22)34/h3-5,8-9,11-15,20,26-27,30-33H,1-2,6H2,(H2,22,34)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
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n/an/a 2.36E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMP dehydrogenase 1


Bioorg Med Chem 16: 7462-9 (2008)


Article DOI: 10.1016/j.bmc.2008.06.003
BindingDB Entry DOI: 10.7270/Q25D8RPD
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM81328
PNG
(methyl 3-methyl-2-oxo-1,2-dihydroquinoline-4-carbo...)
Show SMILES COC(=O)c1c(C)c(=O)[nH]c2ccccc12
Show InChI InChI=1S/C12H11NO3/c1-7-10(12(15)16-2)8-5-3-4-6-9(8)13-11(7)14/h3-6H,1-2H3,(H,13,14)
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n/an/a>2.50E+4n/an/an/an/a8.025



Brandeis University



Assay Description
Enzyme inhibition assay using recombinant human IMPDH1 and IMPDH2 and C.parvum were expressed in guaB strains of escherichia coli.


Chem Biol 15: 70-7 (2008)


Article DOI: 10.1016/j.chembiol.2007.12.010
BindingDB Entry DOI: 10.7270/Q2T1524X
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50294184
PNG
(CHEMBL561640 | N-(4-chlorophenyl)-2-phenoxypropana...)
Show SMILES CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2/c1-11(19-14-5-3-2-4-6-14)15(18)17-13-9-7-12(16)8-10-13/h2-11H,1H3,(H,17,18)
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n/an/a>5.00E+4n/an/an/an/a8.025



Brandeis University



Assay Description
Enzyme inhibition assay using recombinant human IMPDH1 and IMPDH2 and C.parvum were expressed in guaB strains of escherichia coli.


Chem Biol 15: 70-7 (2008)


Article DOI: 10.1016/j.chembiol.2007.12.010
BindingDB Entry DOI: 10.7270/Q2T1524X
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM81327
PNG
(Tetrahydroquinoxalin analog, J)
Show SMILES O=c1[nH]c2ccc(Oc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2[nH]c1=O
Show InChI InChI=1S/C16H6N4O5/c21-13-15(23)19-11-5-7(1-3-9(11)17-13)25-8-2-4-10-12(6-8)20-16(24)14(22)18-10/h1-6H
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n/an/a>5.00E+4n/an/an/an/a8.025



Brandeis University



Assay Description
Enzyme inhibition assay using recombinant human IMPDH1 and IMPDH2 and C.parvum were expressed in guaB strains of escherichia coli.


Chem Biol 15: 70-7 (2008)


Article DOI: 10.1016/j.chembiol.2007.12.010
BindingDB Entry DOI: 10.7270/Q2T1524X
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM81423
PNG
(N-(4-methoxyphenyl)-2-[2-(1,3-thiazol-4-yl)-1H-1,3...)
Show SMILES COc1ccc(NC(=O)Cn2c(nc3ccccc23)-c2cscn2)cc1
Show InChI InChI=1S/C19H16N4O2S/c1-25-14-8-6-13(7-9-14)21-18(24)10-23-17-5-3-2-4-15(17)22-19(23)16-11-26-12-20-16/h2-9,11-12H,10H2,1H3,(H,21,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


Bioorg Med Chem Lett 22: 1985-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.029
BindingDB Entry DOI: 10.7270/Q2959JJB
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50331101
PNG
(6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydroisobenz...)
Show SMILES COc1c2C(=O)OCc2c(C)c(OC)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C18H22O6/c1-10(6-8-14(19)20)5-7-12-16(22-3)11(2)13-9-24-18(21)15(13)17(12)23-4/h5H,6-9H2,1-4H3,(H,19,20)/b10-5+
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Article
PubMed
n/an/a 6.70E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins


Bioorg Med Chem 18: 8106-11 (2010)


Article DOI: 10.1016/j.bmc.2010.09.004
BindingDB Entry DOI: 10.7270/Q2Q52PWJ
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM81329
PNG
(N-[(Z)-N-(pyridin-3-yl)carboximidoyl]-2,3-dihydro-...)
Show SMILES O=C(N\C=N/c1cccnc1)C1COc2ccccc2O1
Show InChI InChI=1S/C15H13N3O3/c19-15(18-10-17-11-4-3-7-16-8-11)14-9-20-12-5-1-2-6-13(12)21-14/h1-8,10,14H,9H2,(H,17,18,19)
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n/an/a>5.00E+5n/an/an/an/a8.025



Brandeis University



Assay Description
Enzyme inhibition assay using recombinant human IMPDH1 and IMPDH2 and C.parvum were expressed in guaB strains of escherichia coli.


Chem Biol 15: 70-7 (2008)


Article DOI: 10.1016/j.chembiol.2007.12.010
BindingDB Entry DOI: 10.7270/Q2T1524X
More data for this
Ligand-Target Pair