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Compile Data Set for Download or QSAR

Found 30 hits of ki for UniProtKB: P11172   
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
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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17 -10.6n/an/an/an/an/an/a25



University Health Network

Curated by ChEMBL


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


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214779
PNG
(OPRT inhibitor, 2)
Show SMILES OC1C(O)[C@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]1COP(O)(O)=O
Show InChI InChI=1S/C11H14NO10P/c13-9-8(5-20-23(17,18)19)22-11(10(9)14)21-7-3-1-6(2-4-7)12(15)16/h1-4,8-11,13-14H,5H2,(H2,17,18,19)/t8-,9?,10?,11-/m1/s1
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41 -10.1n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214786
PNG
(OPRT inhibitor, 9)
Show SMILES OC[C@@H]1C(O)C(O)C[NH+]1CCn1cc(Br)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16BrN3O5/c12-6-3-15(11(20)13-10(6)19)2-1-14-4-8(17)9(18)7(14)5-16/h3,7-9,16-18H,1-2,4-5H2,(H,13,19,20)/p+1/t7-,8?,9?/m1/s1
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80 -9.67n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214791
PNG
(OPRT inhibitor, 14)
Show SMILES OC[C@H]1C[N@@H+](Cc2c([nH]c(=O)[nH]c2=O)C(O)=O)CC1O
Show InChI InChI=1S/C11H15N3O6/c15-4-5-1-14(3-7(5)16)2-6-8(10(18)19)12-11(20)13-9(6)17/h5,7,15-16H,1-4H2,(H,18,19)(H2,12,13,17,20)/p+1/t5-,7?/m1/s1
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83 -9.65n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214785
PNG
(OPRT inhibitor, 8)
Show SMILES OC1C(O)[C@@H]2Cn3c(cc(=O)[nH]c3=O)C(=O)N2[C@@H]1COP(O)(O)=O
Show InChI InChI=1S/C11H14N3O9P/c15-7-1-4-10(18)14-5(2-13(4)11(19)12-7)8(16)9(17)6(14)3-23-24(20,21)22/h1,5-6,8-9,16-17H,2-3H2,(H,12,15,19)(H2,20,21,22)/t5-,6+,8?,9?/m0/s1
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90 -9.61n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214784
PNG
(OPRT inhibitor, 7)
Show SMILES OC[C@@H]1C(O)C(O)[C@@H]2Cn3c(cc(=O)[nH]c3=O)C(=O)N12
Show InChI InChI=1S/C11H13N3O6/c15-3-6-9(18)8(17)5-2-13-4(10(19)14(5)6)1-7(16)12-11(13)20/h1,5-6,8-9,15,17-18H,2-3H2,(H,12,16,20)/t5-,6+,8?,9?/m0/s1
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110 -9.49n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214778
PNG
(OPRT inhibitor, 1 )
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)C(O)C1O
Show InChI InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9?,10?,11-/m1/s1
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120 -9.43n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214797
PNG
(OPRT inhibitor, 20)
Show SMILES OCC(CO)[NH2+]CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H16N2O4/c14-7-10(8-15)12-6-5-9-1-3-11(4-2-9)13(16)17/h1-4,10,12,14-15H,5-8H2/p+1
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120 -9.43n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214783
PNG
(OPRT inhibitor, 6)
Show SMILES OC1[C@@H](COP(O)(O)=O)[NH2+][C@@H](Cn2c(cc(=O)[nH]c2=O)C#N)C1O
Show InChI InChI=1S/C11H15N4O8P/c12-2-5-1-8(16)14-11(19)15(5)3-6-9(17)10(18)7(13-6)4-23-24(20,21)22/h1,6-7,9-10,13,17-18H,3-4H2,(H,14,16,19)(H2,20,21,22)/p+1/t6-,7+,9?,10?/m0/s1
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140 -9.34n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214796
PNG
(OPRT inhibitor, 19)
Show SMILES OCC(CO)[NH2+]Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14N2O4/c13-6-9(7-14)11-5-8-1-3-10(4-2-8)12(15)16/h1-4,9,11,13-14H,5-7H2/p+1
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150 -9.30n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214781
PNG
(OPRT inhibitor, 4)
Show SMILES OC1C(O)[C@H](Cn2cc(Br)c(=O)[nH]c2=O)[NH2+][C@@H]1COP(O)(O)=O
Show InChI InChI=1S/C10H15BrN3O8P/c11-4-1-14(10(18)13-9(4)17)2-5-7(15)8(16)6(12-5)3-22-23(19,20)21/h1,5-8,12,15-16H,2-3H2,(H,13,17,18)(H2,19,20,21)/p+1/t5-,6+,7?,8?/m0/s1
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200 -9.13n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214794
PNG
(OPRT inhibitor, 17)
Show SMILES OC[C@H]1C[N@@H+](Cc2ccc(cc2)[N+]([O-])=O)CC1O
Show InChI InChI=1S/C12H16N2O4/c15-8-10-6-13(7-12(10)16)5-9-1-3-11(4-2-9)14(17)18/h1-4,10,12,15-16H,5-8H2/p+1/t10-,12?/m1/s1
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200 -9.13n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214795
PNG
(OPRT inhibitor, 18)
Show SMILES OC[C@H]1C[N@@H+](CCc2ccc(cc2)[N+]([O-])=O)CC1O
Show InChI InChI=1S/C13H18N2O4/c16-9-11-7-14(8-13(11)17)6-5-10-1-3-12(4-2-10)15(18)19/h1-4,11,13,16-17H,5-9H2/p+1/t11-,13?/m1/s1
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230 -9.05n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214793
PNG
(OPRT inhibitor, 16)
Show SMILES OC[C@H]1[NH2+][C@H](C(O)C1O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O5/c14-5-8-10(15)11(16)9(12-8)6-1-3-7(4-2-6)13(17)18/h1-4,8-12,14-16H,5H2/p+1/t8-,9+,10?,11?/m1/s1
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230 -9.05n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214792
PNG
(OPRT inhibitor, 15)
Show SMILES OC1C[N@H+](Cc2c([nH]c(=O)[nH]c2=O)C(O)=O)C[C@@H]1COP(O)(O)=O
Show InChI InChI=1S/C11H16N3O9P/c15-7-3-14(1-5(7)4-23-24(20,21)22)2-6-8(10(17)18)12-11(19)13-9(6)16/h5,7,15H,1-4H2,(H,17,18)(H2,20,21,22)(H2,12,13,16,19)/p+1/t5-,7?/m1/s1
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240 -9.02n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214790
PNG
(OPRT inhibitor, 13)
Show SMILES OC(=O)c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCC1
Show InChI InChI=1S/C10H13N3O4/c14-8-6(5-13-3-1-2-4-13)7(9(15)16)11-10(17)12-8/h1-5H2,(H,15,16)(H2,11,12,14,17)/p+1
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250 -9.00n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214787
PNG
(OPRT inhibitor, 10)
Show SMILES OC[C@@H]1C(O)C(O)C[NH+]1CCn1c(cc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C12H17N3O7/c16-5-7-10(19)8(17)4-14(7)1-2-15-6(11(20)21)3-9(18)13-12(15)22/h3,7-8,10,16-17,19H,1-2,4-5H2,(H,20,21)(H,13,18,22)/p+1/t7-,8?,10?/m1/s1
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290 -8.91n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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
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350 -9.16n/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...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214782
PNG
(OPRT inhibitor, 5)
Show SMILES OC[C@H]1[NH2+][C@@H](Cn2c(cc(=O)[nH]c2=O)C#N)C(O)C1O
Show InChI InChI=1S/C11H14N4O5/c12-2-5-1-8(17)14-11(20)15(5)3-6-9(18)10(19)7(4-16)13-6/h1,6-7,9-10,13,16,18-19H,3-4H2,(H,14,17,20)/p+1/t6-,7+,9?,10?/m0/s1
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360 -8.78n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214788
PNG
(OPRT inhibitor, 11)
Show SMILES OC[C@H]1C[N@@H+](CCn2cc(Br)c(=O)[nH]c2=O)CC1O
Show InChI InChI=1S/C11H16BrN3O4/c12-8-4-15(11(19)13-10(8)18)2-1-14-3-7(6-16)9(17)5-14/h4,7,9,16-17H,1-3,5-6H2,(H,13,18,19)/p+1/t7-,9?/m1/s1
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520 -8.57n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214780
PNG
(OPRT inhibitor, 3)
Show SMILES OC[C@H]1[NH2+][C@@H](Cn2cc(Br)c(=O)[nH]c2=O)C(O)C1O
Show InChI InChI=1S/C10H14BrN3O5/c11-4-1-14(10(19)13-9(4)18)2-5-7(16)8(17)6(3-15)12-5/h1,5-8,12,15-17H,2-3H2,(H,13,18,19)/p+1/t5-,6+,7?,8?/m0/s1
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530 -8.56n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM214789
PNG
(OPRT inhibitor, 12)
Show SMILES OC1[C@@H](COP(O)(O)=O)[NH2+][C@H](C1O)c1cnccc1C(O)=O
Show InChI InChI=1S/C11H15N2O8P/c14-9-7(4-21-22(18,19)20)13-8(10(9)15)6-3-12-2-1-5(6)11(16)17/h1-3,7-10,13-15H,4H2,(H,16,17)(H2,18,19,20)/p+1/t7-,8+,9?,10?/m1/s1
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4.30E+3 -7.32n/an/an/an/an/a8.025



Albert Einstein College of Medicine



Assay Description
Inhibition constants (Ki, equivalent to Kd for competitive inhibitors) were measured at 25 °C by adding purified OPRT enzymes (25 nM for PfOPRT a...


J Biol Chem 288: 34746-54 (2013)


Article DOI: 10.1074/jbc.M113.521955
BindingDB Entry DOI: 10.7270/Q2T152GD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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1.66E+4 -6.78n/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...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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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


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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9.80E+4 -5.68n/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...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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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


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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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


J Med Chem 54: 2891-901 (2011)


Article DOI: 10.1021/jm101642g
BindingDB Entry DOI: 10.7270/Q2V98924
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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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


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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


J Med Chem 54: 2891-901 (2011)


Article DOI: 10.1021/jm101642g
BindingDB Entry DOI: 10.7270/Q2V98924
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
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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>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


J Med Chem 54: 2891-901 (2011)


Article DOI: 10.1021/jm101642g
BindingDB Entry DOI: 10.7270/Q2V98924
More data for this
Ligand-Target Pair