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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50037021   
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
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50102249
PNG
((S)-tetrahydrofuran-3-yl 3-(3-(3-methoxy-4-(oxazol...)
Show SMILES COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
Show InChI InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113219
PNG
(CHEMBL68075 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-phe...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)Cn2cccn2)ccc1-c1cnco1
Show InChI InChI=1S/C25H22N6O4/c1-30(24(32)15-31-11-5-10-28-31)20-7-4-3-6-18(20)23-14-27-25(35-23)29-17-8-9-19(21(12-17)33-2)22-13-26-16-34-22/h3-14,16H,15H2,1-2H3,(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113230
PNG
(BMS-337197 | CHEMBL64830 | N-{2-[2-(3-Methoxy-4-ox...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)CN2CCOCC2)ccc1-c1cnco1
Show InChI InChI=1S/C26H27N5O5/c1-30(25(32)16-31-9-11-34-12-10-31)21-6-4-3-5-19(21)24-15-28-26(36-24)29-18-7-8-20(22(13-18)33-2)23-14-27-17-35-23/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,28,29)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113215
PNG
(CHEMBL67036 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-phe...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)CCN2CCOCC2)ccc1-c1cnco1
Show InChI InChI=1S/C27H29N5O5/c1-31(26(33)9-10-32-11-13-35-14-12-32)22-6-4-3-5-20(22)25-17-29-27(37-25)30-19-7-8-21(23(15-19)34-2)24-16-28-18-36-24/h3-8,15-18H,9-14H2,1-2H3,(H,29,30)
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113233
PNG
(CHEMBL66614 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-phe...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)Cn2cncn2)ccc1-c1cnco1
Show InChI InChI=1S/C24H21N7O4/c1-30(23(32)12-31-14-26-13-28-31)19-6-4-3-5-17(19)22-11-27-24(35-22)29-16-7-8-18(20(9-16)33-2)21-10-25-15-34-21/h3-11,13-15H,12H2,1-2H3,(H,27,29)
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(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 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113227
PNG
(2-Dimethylamino-N-{2-[2-(3-methoxy-4-oxazol-5-yl-p...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)CN(C)C)ccc1-c1cnco1
Show InChI InChI=1S/C24H25N5O4/c1-28(2)14-23(30)29(3)19-8-6-5-7-17(19)22-13-26-24(33-22)27-16-9-10-18(20(11-16)31-4)21-12-25-15-32-21/h5-13,15H,14H2,1-4H3,(H,26,27)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113216
PNG
(CHEMBL302967 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-ph...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)CN2CCN(C)CC2)ccc1-c1cnco1
Show InChI InChI=1S/C27H30N6O4/c1-31-10-12-33(13-11-31)17-26(34)32(2)22-7-5-4-6-20(22)25-16-29-27(37-25)30-19-8-9-21(23(14-19)35-3)24-15-28-18-36-24/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,29,30)
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113213
PNG
(CHEMBL306453 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-ph...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(C)=O)ccc1-c1cnco1
Show InChI InChI=1S/C22H20N4O4/c1-14(27)26(2)18-7-5-4-6-16(18)21-12-24-22(30-21)25-15-8-9-17(19(10-15)28-3)20-11-23-13-29-20/h4-13H,1-3H3,(H,24,25)
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113229
PNG
(2-tert-Butylamino-N-{2-[2-(3-methoxy-4-oxazol-5-yl...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2N(C)C(=O)CNC(C)(C)C)ccc1-c1cnco1
Show InChI InChI=1S/C26H29N5O4/c1-26(2,3)29-15-24(32)31(4)20-9-7-6-8-18(20)23-14-28-25(35-23)30-17-10-11-19(21(12-17)33-5)22-13-27-16-34-22/h6-14,16,29H,15H2,1-5H3,(H,28,30)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113224
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-(5-phenyl-oxazol-...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2)ccc1-c1cnco1
Show InChI InChI=1S/C19H15N3O3/c1-23-16-9-14(7-8-15(16)18-10-20-12-24-18)22-19-21-11-17(25-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113225
PNG
(CHEMBL305977 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-ph...)
Show SMILES CNCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C23H23N5O4/c1-24-13-22(29)28(2)18-7-5-4-6-16(18)21-12-26-23(32-21)27-15-8-9-17(19(10-15)30-3)20-11-25-14-31-20/h4-12,14,24H,13H2,1-3H3,(H,26,27)
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113221
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-[5-(2-methoxy-phe...)
Show SMILES COc1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C20H17N3O4/c1-24-16-6-4-3-5-14(16)19-11-22-20(27-19)23-13-7-8-15(17(9-13)25-2)18-10-21-12-26-18/h3-12H,1-2H3,(H,22,23)
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113223
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-(5-o-tolyl-oxazol...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2C)ccc1-c1cnco1
Show InChI InChI=1S/C20H17N3O3/c1-13-5-3-4-6-15(13)19-11-22-20(26-19)23-14-7-8-16(17(9-14)24-2)18-10-21-12-25-18/h3-12H,1-2H3,(H,22,23)
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113212
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-(4-methyl-5-pheny...)
Show SMILES COc1cc(Nc2nc(C)c(o2)-c2ccccc2)ccc1-c1cnco1
Show InChI InChI=1S/C20H17N3O3/c1-13-19(14-6-4-3-5-7-14)26-20(22-13)23-15-8-9-16(17(10-15)24-2)18-11-21-12-25-18/h3-12H,1-2H3,(H,22,23)
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n/an/a 27n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113214
PNG
(CHEMBL65826 | N-{2-[2-(3-Methoxy-4-oxazol-5-yl-phe...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2NC(C)=O)ccc1-c1cnco1
Show InChI InChI=1S/C21H18N4O4/c1-13(26)24-17-6-4-3-5-15(17)20-11-23-21(29-20)25-14-7-8-16(18(9-14)27-2)19-10-22-12-28-19/h3-12H,1-2H3,(H,23,25)(H,24,26)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113222
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-(5-m-tolyl-oxazol...)
Show SMILES COc1cc(Nc2ncc(o2)-c2cccc(C)c2)ccc1-c1cnco1
Show InChI InChI=1S/C20H17N3O3/c1-13-4-3-5-14(8-13)18-11-22-20(26-18)23-15-6-7-16(17(9-15)24-2)19-10-21-12-25-19/h3-12H,1-2H3,(H,22,23)
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113220
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-(5-p-tolyl-oxazol...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccc(C)cc2)ccc1-c1cnco1
Show InChI InChI=1S/C20H17N3O3/c1-13-3-5-14(6-4-13)18-11-22-20(26-18)23-15-7-8-16(17(9-15)24-2)19-10-21-12-25-19/h3-12H,1-2H3,(H,22,23)
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113232
PNG
((4-Ethyl-5-phenyl-oxazol-2-yl)-(3-methoxy-4-oxazol...)
Show SMILES CCc1nc(Nc2ccc(-c3cnco3)c(OC)c2)oc1-c1ccccc1
Show InChI InChI=1S/C21H19N3O3/c1-3-17-20(14-7-5-4-6-8-14)27-21(24-17)23-15-9-10-16(18(11-15)25-2)19-12-22-13-26-19/h4-13H,3H2,1-2H3,(H,23,24)
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113231
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-[5-(3-methoxy-phe...)
Show SMILES COc1cccc(c1)-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C20H17N3O4/c1-24-15-5-3-4-13(8-15)18-11-22-20(27-18)23-14-6-7-16(17(9-14)25-2)19-10-21-12-26-19/h3-12H,1-2H3,(H,22,23)
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n/an/a 97n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113218
PNG
(2-[2-(3-Methoxy-4-oxazol-5-yl-phenylamino)-oxazol-...)
Show SMILES CNC(=O)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C21H18N4O4/c1-22-20(26)15-6-4-3-5-14(15)19-11-24-21(29-19)25-13-7-8-16(17(9-13)27-2)18-10-23-12-28-18/h3-12H,1-2H3,(H,22,26)(H,24,25)
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n/an/a 104n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113211
PNG
((3-Methoxy-4-oxazol-5-yl-phenyl)-[5-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C20H17N3O4/c1-24-15-6-3-13(4-7-15)18-11-22-20(27-18)23-14-5-8-16(17(9-14)25-2)19-10-21-12-26-19/h3-12H,1-2H3,(H,22,23)
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n/an/a 115n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113217
PNG
(2-[2-(3-Methoxy-4-oxazol-5-yl-phenylamino)-oxazol-...)
Show SMILES CCOC(=O)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
Show InChI InChI=1S/C22H19N3O5/c1-3-28-21(26)16-7-5-4-6-15(16)20-12-24-22(30-20)25-14-8-9-17(18(10-14)27-2)19-11-23-13-29-19/h4-13H,3H2,1-2H3,(H,24,25)
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n/an/a 127n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50113228
PNG
(2-[2-(3-Methoxy-4-oxazol-5-yl-phenylamino)-oxazol-...)
Show SMILES COc1cc(Nc2ncc(o2)-c2ccccc2C(=O)N(C)C)ccc1-c1cnco1
Show InChI InChI=1S/C22H20N4O4/c1-26(2)21(27)16-7-5-4-6-15(16)20-12-24-22(30-20)25-14-8-9-17(18(10-14)28-3)19-11-23-13-29-19/h4-13H,1-3H3,(H,24,25)
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n/an/a 141n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human inosine-5'-monophosphate dehydrogenase 2


J Med Chem 45: 2127-30 (2002)


BindingDB Entry DOI: 10.7270/Q21R6R71
More data for this
Ligand-Target Pair