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Compile Data Set for Download or QSAR

Found 8 hits of ki data for complexid = 50007982   
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 (IMPDH)


(Homo sapiens (Human))
BDBM19254
PNG
(IMP | Inosine | Inosinic acid | [(2R,3S,4R,5R)-3,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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250n/an/an/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against Inosine-5'-monophosphate dehydrogenase


Bioorg Med Chem Lett 13: 1691-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00237-3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50222698
PNG
(CHEMBL607780)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)n1cnc2c(O)nc(\C=C\F)nc12
Show InChI InChI=1S/C12H14FN4O8P/c13-2-1-6-15-10-7(11(20)16-6)14-4-17(10)12-9(19)8(18)5(25-12)3-24-26(21,22)23/h1-2,4-5,8-9,12,18-19H,3H2,(H,15,16,20)(H2,21,22,23)/b2-1+/t5-,8-,9-,12?/m1/s1
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1.11E+3n/an/an/an/an/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Inhibition of IMPDH (Inosine 5''-monophosphate dehydrogenase)from Escherichia coli B3 cells


Bioorg Med Chem Lett 13: 645-7 (2003)


Article DOI: 10.1016/s0960-894x(02)01053-3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50326433
PNG
(((2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6+,9-/m1/s1
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3.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli


J Med Chem 27: 429-32 (1984)


Article DOI: 10.1021/jm00370a003
BindingDB Entry DOI: 10.7270/Q2FJ2HZP
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50225284
PNG
(CHEMBL610153)
Show SMILES COc1nc(O)c2ncn(C3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C11H15N4O9P/c1-22-11-13-8-5(9(18)14-11)12-3-15(8)10-7(17)6(16)4(24-10)2-23-25(19,20)21/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t4-,6-,7-,10?/m0/s1
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4.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli


J Med Chem 27: 429-32 (1984)


Article DOI: 10.1021/jm00370a003
BindingDB Entry DOI: 10.7270/Q2FJ2HZP
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50222697
PNG
(6-Cl-Purine Ribotide | CHEMBL1683023)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(Cl)ncnc12
Show InChI InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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6.20E+4n/an/an/an/an/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Inhibition of IMPDH (Inosine 5''-monophosphate dehydrogenase)from Escherichia coli B3 cells


Bioorg Med Chem Lett 13: 645-7 (2003)


Article DOI: 10.1016/s0960-894x(02)01053-3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50225282
PNG
(CHEMBL611590)
Show SMILES O[C@H]1[C@H](COP(O)(O)=O)OC([C@H]1O)n1cnc2c(O)nc(Cl)nc12
Show InChI InChI=1S/C10H12ClN4O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,13,14,18)(H2,19,20,21)/t3-,5-,6-,9?/m0/s1
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1.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli


J Med Chem 27: 429-32 (1984)


Article DOI: 10.1021/jm00370a003
BindingDB Entry DOI: 10.7270/Q2FJ2HZP
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50225281
PNG
(CHEMBL609835)
Show SMILES CCCc1nc(O)c2ncn(C3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C13H19N4O8P/c1-2-3-7-15-11-8(12(20)16-7)14-5-17(11)13-10(19)9(18)6(25-13)4-24-26(21,22)23/h5-6,9-10,13,18-19H,2-4H2,1H3,(H,15,16,20)(H2,21,22,23)/t6-,9-,10-,13?/m0/s1
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1.90E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli


J Med Chem 27: 429-32 (1984)


Article DOI: 10.1021/jm00370a003
BindingDB Entry DOI: 10.7270/Q2FJ2HZP
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))
BDBM50225283
PNG
(CHEMBL610157)
Show SMILES Cc1nc(O)c2ncn(C3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C11H15N4O8P/c1-4-13-9-6(10(18)14-4)12-3-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t5-,7-,8-,11?/m0/s1
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6.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli


J Med Chem 27: 429-32 (1984)


Article DOI: 10.1021/jm00370a003
BindingDB Entry DOI: 10.7270/Q2FJ2HZP
More data for this
Ligand-Target Pair