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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Uridine 5'-monophosphate synthase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50378784
PNG
(CHEMBL1164953)
Show SMILES NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1O
Show InChI InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
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PubMed
17n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human uridine 5'-monophosphate synthase after overnight incubation at room temperature by UV spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine Monophosphate Decarboxylase (ODCase)


(Homo sapiens)
BDBM27946
PNG
(uridine derivative, 43 | {[(2R,3S,4R,5R)-5-(6-ethy...)
Show SMILES CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16FN2O9P/c1-2-4-6(12)9(17)13-11(18)14(4)10-8(16)7(15)5(23-10)3-22-24(19,20)21/h5,7-8,10,15-16H,2-3H2,1H3,(H,13,17,18)(H2,19,20,21)/t5-,7-,8-,10-/m1/s1
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Article
PubMed
350 -38.3n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Homo sapiens)
BDBM27945
PNG
(uridine derivative, 42 | {[(2R,3S,4R,5R)-5-(6-amin...)
Show SMILES Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H13FN3O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,11H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
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Article
PubMed
1.66E+4 -28.4n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Show InChI InChI=1S/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/m1/s1
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Article
PubMed
2.83E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Homo sapiens)
BDBM27943
PNG
(uridine derivative, 39 | {[(2R,3S,4R,5R)-5-(5-fluo...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
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PubMed
9.80E+4 -23.8n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50398699
PNG
(CHEMBL214393)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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Article
PubMed
2.20E+5n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50341907
PNG
(CHEMBL1765122 | ammonium 5-Cyano-2'-deoxy-2'-fluor...)
Show SMILES O[C@@H]1[C@@H](CP([O-])([O-])=O)O[C@H]([C@@H]1F)n1cc(C#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H11FN3O7P/c11-6-7(15)5(3-22(18,19)20)21-9(6)14-2-4(1-12)8(16)13-10(14)17/h2,5-7,9,15H,3H2,(H,13,16,17)(H2,18,19,20)/p-2/t5-,6-,7-,9-/m1/s1
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PubMed
7.59E+5n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human 5'-monophosphate decarboxylase by VP-ITC microcalorimeter


Citation and Details
More data for this
Ligand-Target Pair
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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Article
PubMed
1.40E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50341905
PNG
(CHEMBL1765124 | ammonium 6-Cyano-2'-deoxy-2'-fluor...)
Show SMILES O[C@@H]1[C@@H](CP([O-])([O-])=O)O[C@H]([C@@H]1F)n1c(cc(=O)[nH]c1=O)C#N
Show InChI InChI=1S/C10H11FN3O7P/c11-7-8(16)5(3-22(18,19)20)21-9(7)14-4(2-12)1-6(15)13-10(14)17/h1,5,7-9,16H,3H2,(H,13,15,17)(H2,18,19,20)/p-2/t5-,7-,8-,9-/m1/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human 5'-monophosphate decarboxylase by VP-ITC microcalorimeter


Citation and Details
More data for this
Ligand-Target Pair
Uridine 5'-monophosphate synthase


(Homo sapiens)
BDBM50341906
PNG
(Ammonium 6-Amido-2'-deoxy-2'-fluoro-beta-D-uridine...)
Show SMILES NC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP([O-])([O-])=O)[C@@H](O)[C@H]1F
Show InChI InChI=1S/C10H13FN3O8P/c11-6-7(16)4(2-23(19,20)21)22-9(6)14-3(8(12)17)1-5(15)13-10(14)18/h1,4,6-7,9,16H,2H2,(H2,12,17)(H,13,15,18)(H2,19,20,21)/p-2/t4-,6-,7-,9-/m1/s1
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PubMed
>4.00E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human 5'-monophosphate decarboxylase by VP-ITC microcalorimeter


Citation and Details
More data for this
Ligand-Target Pair