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PubMed code 20491506

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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))
BDBM50322457
PNG
(6-((E)-4-(((1-(50-Deoxy-adenosin-50-yl)-1H-1,2,3-t...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CNCc1cn(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C28H33N9O7/c1-13(4-5-16-21(38)19-17(10-43-28(19)41)14(2)24(16)42-3)6-30-7-15-8-36(35-34-15)9-18-22(39)23(40)27(44-18)37-12-33-20-25(29)31-11-32-26(20)37/h4,8,11-12,18,22-23,27,30,38-40H,5-7,9-10H2,1-3H3,(H2,29,31,32)/b13-4+/t18-,22-,23-,27-/m1/s1
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Article
PubMed
34n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50322459
PNG
(6-((E)-4-(4-(Adenosin-50-yl)methyl-1H-1,2,3-triazo...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn1cc(COC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1
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PubMed
44n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50322459
PNG
(6-((E)-4-(4-(Adenosin-50-yl)methyl-1H-1,2,3-triazo...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn1cc(COC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1
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PubMed
70n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50322457
PNG
(6-((E)-4-(((1-(50-Deoxy-adenosin-50-yl)-1H-1,2,3-t...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CNCc1cn(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C28H33N9O7/c1-13(4-5-16-21(38)19-17(10-43-28(19)41)14(2)24(16)42-3)6-30-7-15-8-36(35-34-15)9-18-22(39)23(40)27(44-18)37-12-33-20-25(29)31-11-32-26(20)37/h4,8,11-12,18,22-23,27,30,38-40H,5-7,9-10H2,1-3H3,(H2,29,31,32)/b13-4+/t18-,22-,23-,27-/m1/s1
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PubMed
77n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50322458
PNG
(6-(2-(4-(Adenosin-50-yl)methyl-1H-1,2,3-triazol-1-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCn1cc(COC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C25H28N8O8/c1-11-14-7-40-25(37)16(14)18(34)13(21(11)38-2)3-4-32-5-12(30-31-32)6-39-8-15-19(35)20(36)24(41-15)33-10-29-17-22(26)27-9-28-23(17)33/h5,9-10,15,19-20,24,34-36H,3-4,6-8H2,1-2H3,(H2,26,27,28)/t15-,19-,20-,24-/m1/s1
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PubMed
200n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50322458
PNG
(6-(2-(4-(Adenosin-50-yl)methyl-1H-1,2,3-triazol-1-...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCn1cc(COC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C25H28N8O8/c1-11-14-7-40-25(37)16(14)18(34)13(21(11)38-2)3-4-32-5-12(30-31-32)6-39-8-15-19(35)20(36)24(41-15)33-10-29-17-22(26)27-9-28-23(17)33/h5,9-10,15,19-20,24,34-36H,3-4,6-8H2,1-2H3,(H2,26,27,28)/t15-,19-,20-,24-/m1/s1
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PubMed
1.50E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50322456
PNG
(6-(2-(((1-(50-Deoxy-adenosin-50-yl)-1H-1,2,3-triaz...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCNCc1cn(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C25H29N9O7/c1-11-14-8-40-25(38)16(14)18(35)13(21(11)39-2)3-4-27-5-12-6-33(32-31-12)7-15-19(36)20(37)24(41-15)34-10-30-17-22(26)28-9-29-23(17)34/h6,9-10,15,19-20,24,27,35-37H,3-5,7-8H2,1-2H3,(H2,26,28,29)/t15-,19-,20-,24-/m1/s1
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PubMed
2.20E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 1


(Homo sapiens (Human))
BDBM50322456
PNG
(6-(2-(((1-(50-Deoxy-adenosin-50-yl)-1H-1,2,3-triaz...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1CCNCc1cn(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)nn1 |r|
Show InChI InChI=1S/C25H29N9O7/c1-11-14-8-40-25(38)16(14)18(35)13(21(11)39-2)3-4-27-5-12-6-33(32-31-12)7-15-19(36)20(37)24(41-15)34-10-30-17-22(26)28-9-29-23(17)34/h6,9-10,15,19-20,24,27,35-37H,3-5,7-8H2,1-2H3,(H2,26,28,29)/t15-,19-,20-,24-/m1/s1
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PubMed
1.40E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1


J Med Chem 53: 4768-78 (2010)


Article DOI: 10.1021/jm100424m
BindingDB Entry DOI: 10.7270/Q2RN382B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%