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Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'hazleton' and Initial = 'kz'   
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
Hypoxanthine-guanine-xanthine phosphoribosyltransferase


(Plasmodium falciparum)
BDBM92358
PNG
(HGXPRT Inhibitor, 3)
Show SMILES OC[C@H](CCP([O-])([O-])=O)[NH2+]c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H13N4O5P/c15-4-6(1-2-20(17,18)19)14-7-3-11-9-8(7)12-5-13-10(9)16/h3,5-6,14-15H,1-2,4H2,(H2,17,18,19)/p-1/t6-/m0/s1
PDB
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Article
PubMed
0.650 -54.5n/an/an/an/an/a7.637



Albert Einstein College of Medicine



Assay Description
PfHGXPRT activity was measured using spectrophotometric assay observing the conversion of xanthine and 5-phospho-alpha-D-ribose-1-pyrophosphate to xa...


Chem Biol 19: 721-30 (2012)


Article DOI: 10.1016/j.chembiol.2012.04.012
BindingDB Entry DOI: 10.7270/Q2639NB8
More data for this
Ligand-Target Pair
Hypoxanthine-guanine-xanthine phosphoribosyltransferase


(Plasmodium falciparum)
BDBM92357
PNG
(HGXPRT Inhibitor, 2)
Show SMILES [O-]P([O-])(=O)CCC[NH2+]c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C9H11N4O4P/c14-9-8-7(12-5-13-9)6(4-11-8)10-2-1-3-18(15,16)17/h4-5,10H,1-3H2,(H2,15,16,17)/p-1
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Article
PubMed
10.6 -47.3n/an/an/an/an/a7.637



Albert Einstein College of Medicine



Assay Description
PfHGXPRT activity was measured using spectrophotometric assay observing the conversion of xanthine and 5-phospho-alpha-D-ribose-1-pyrophosphate to xa...


Chem Biol 19: 721-30 (2012)


Article DOI: 10.1016/j.chembiol.2012.04.012
BindingDB Entry DOI: 10.7270/Q2639NB8
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase


(Plasmodium falciparum)
BDBM214779
PNG
(OPRT inhibitor, 2)
Show SMILES OC1C(O)[C@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]1COP(O)(O)=O |r|
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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40 -42.2n/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
Uridine 5'-monophosphate synthase


(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 |r|
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 -42.2n/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
Uridine 5'-monophosphate synthase


(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 |r|
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80 -40.5n/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
Uridine 5'-monophosphate synthase


(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 |r|
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83 -40.4n/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
Uridine 5'-monophosphate synthase


(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 |r|
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90 -40.2n/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
Uridine 5'-monophosphate synthase


(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 |r|
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110 -39.7n/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
Uridine 5'-monophosphate synthase


(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 -39.5n/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
Uridine 5'-monophosphate synthase


(Homo sapiens (Human))
BDBM214778
PNG
(OPRT inhibitor, 1 )
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)C(O)C1O |r|
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 -39.5n/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
Uridine 5'-monophosphate synthase


(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 |r|
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140 -39.1n/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
Uridine 5'-monophosphate synthase


(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 -38.9n/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


(Plasmodium falciparum)
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 |r|
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170 -38.6n/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


(Plasmodium falciparum)
BDBM214778
PNG
(OPRT inhibitor, 1 )
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)C(O)C1O |r|
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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190 -38.4n/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
Uridine 5'-monophosphate synthase


(Homo sapiens (Human))
BDBM214794
PNG
(OPRT inhibitor, 17)
Show SMILES OC[C@H]1C[N@@H+](Cc2ccc(cc2)[N+]([O-])=O)CC1O |r|
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 -38.2n/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
Uridine 5'-monophosphate synthase


(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 |r|
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200 -38.2n/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


(Plasmodium falciparum)
BDBM214791
PNG
(OPRT inhibitor, 14)
Show SMILES OC[C@H]1C[N@@H+](Cc2c([nH]c(=O)[nH]c2=O)C(O)=O)CC1O |r|
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220 -38.0n/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
Uridine 5'-monophosphate synthase


(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 |r|
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 -37.9n/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
Uridine 5'-monophosphate synthase


(Homo sapiens (Human))
BDBM214795
PNG
(OPRT inhibitor, 18)
Show SMILES OC[C@H]1C[N@@H+](CCc2ccc(cc2)[N+]([O-])=O)CC1O |r|
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 -37.9n/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
Uridine 5'-monophosphate synthase


(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 |r|
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240 -37.8n/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
Uridine 5'-monophosphate synthase


(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 -37.7n/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


(Plasmodium falciparum)
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 |r|
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270 -37.5n/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


(Plasmodium falciparum)
BDBM214786
PNG
(OPRT inhibitor, 9)
Show SMILES OC[C@@H]1C(O)C(O)C[NH+]1CCn1cc(Br)c(=O)[nH]c1=O |r|
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270 -37.5n/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
Uridine 5'-monophosphate synthase


(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 |r|
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290 -37.3n/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


(Plasmodium falciparum)
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 |r|
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300 -37.2n/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


(Plasmodium falciparum)
BDBM214780
PNG
(OPRT inhibitor, 3)
Show SMILES OC[C@H]1[NH2+][C@@H](Cn2cc(Br)c(=O)[nH]c2=O)C(O)C1O |r|
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350 -36.8n/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


(Plasmodium falciparum)
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 |r|
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350 -36.8n/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
Uridine 5'-monophosphate synthase


(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 |r|
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360 -36.8n/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


(Plasmodium falciparum)
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 |r|
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370 -36.7n/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
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438479
PNG
(CHEMBL2414636)
Show SMILES OC[C@H](CCP(O)(O)=O)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
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380n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM92358
PNG
(HGXPRT Inhibitor, 3)
Show SMILES OC[C@H](CCP([O-])([O-])=O)[NH2+]c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H13N4O5P/c15-4-6(1-2-20(17,18)19)14-7-3-11-9-8(7)12-5-13-10(9)16/h3,5-6,14-15H,1-2,4H2,(H2,17,18,19)/p-1/t6-/m0/s1
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385 -38.1n/an/an/an/an/a7.637



Albert Einstein College of Medicine



Assay Description
PfHGXPRT activity was measured using spectrophotometric assay observing the conversion of xanthine and 5-phospho-alpha-D-ribose-1-pyrophosphate to xa...


Chem Biol 19: 721-30 (2012)


Article DOI: 10.1016/j.chembiol.2012.04.012
BindingDB Entry DOI: 10.7270/Q2639NB8
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438477
PNG
(CHEMBL2414638)
Show SMILES OC[C@H](CC(F)P(O)(O)=O)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16FN4O5P/c12-8(22(19,20)21)1-7(4-17)13-2-6-3-14-10-9(6)15-5-16-11(10)18/h3,5,7-8,13-14,17H,1-2,4H2,(H,15,16,18)(H2,19,20,21)/t7-,8?/m0/s1
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420n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase


(Plasmodium falciparum)
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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470 -36.1n/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


(Plasmodium falciparum)
BDBM214793
PNG
(OPRT inhibitor, 16)
Show SMILES OC[C@H]1[NH2+][C@H](C(O)C1O)c1ccc(cc1)[N+]([O-])=O |r|
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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480 -36.1n/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


(Plasmodium falciparum)
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 |r|
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500 -36.0n/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


(Plasmodium falciparum)
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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500 -36.0n/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


(Plasmodium falciparum)
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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510 -35.9n/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
Uridine 5'-monophosphate synthase


(Homo sapiens (Human))
BDBM214788
PNG
(OPRT inhibitor, 11)
Show SMILES OC[C@H]1C[N@@H+](CCn2cc(Br)c(=O)[nH]c2=O)CC1O |r|
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520 -35.9n/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
Uridine 5'-monophosphate synthase


(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 |r|
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530 -35.8n/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


(Plasmodium falciparum)
BDBM214795
PNG
(OPRT inhibitor, 18)
Show SMILES OC[C@H]1C[N@@H+](CCc2ccc(cc2)[N+]([O-])=O)CC1O |r|
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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570 -35.6n/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


(Plasmodium falciparum)
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 |r|
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690 -35.2n/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


(Plasmodium falciparum)
BDBM214794
PNG
(OPRT inhibitor, 17)
Show SMILES OC[C@H]1C[N@@H+](Cc2ccc(cc2)[N+]([O-])=O)CC1O |r|
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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750 -35.0n/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


(Plasmodium falciparum)
BDBM214788
PNG
(OPRT inhibitor, 11)
Show SMILES OC[C@H]1C[N@@H+](CCn2cc(Br)c(=O)[nH]c2=O)CC1O |r|
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1.30E+3 -33.6n/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
Uridine 5'-monophosphate synthase


(Homo sapiens (Human))
BDBM214789
PNG
(OPRT inhibitor, 12)
Show SMILES OC1[C@@H](COP(O)(O)=O)[NH2+][C@H](C1O)c1cnccc1C(O)=O |r|
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 -30.6n/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
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438487
PNG
(CHEMBL2414703)
Show SMILES OP(O)(=O)CCCNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C10H15N4O4P/c15-10-9-8(13-6-14-10)7(5-12-9)4-11-2-1-3-19(16,17)18/h5-6,11-12H,1-4H2,(H,13,14,15)(H2,16,17,18)
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4.90E+3n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM92357
PNG
(HGXPRT Inhibitor, 2)
Show SMILES [O-]P([O-])(=O)CCC[NH2+]c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C9H11N4O4P/c14-9-8-7(12-5-13-9)6(4-11-8)10-2-1-3-18(15,16)17/h4-5,10H,1-3H2,(H2,15,16,17)/p-1
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4.94E+3 -31.5n/an/an/an/an/a7.637



Albert Einstein College of Medicine



Assay Description
PfHGXPRT activity was measured using spectrophotometric assay observing the conversion of xanthine and 5-phospho-alpha-D-ribose-1-pyrophosphate to xa...


Chem Biol 19: 721-30 (2012)


Article DOI: 10.1016/j.chembiol.2012.04.012
BindingDB Entry DOI: 10.7270/Q2639NB8
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438481
PNG
(CHEMBL2414634)
Show SMILES OP(O)(O)CC(=O)CNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C10H15N4O5P/c15-7(4-20(17,18)19)3-11-1-6-2-12-9-8(6)13-5-14-10(9)16/h2,5,11-12,17-20H,1,3-4H2,(H,13,14,16)
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>1.00E+4n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438480
PNG
(CHEMBL2414635)
Show SMILES OCC(CNCc1c[nH]c2c1nc[nH]c2=O)CP(O)(O)=O
Show InChI InChI=1S/C11H17N4O5P/c16-4-7(5-21(18,19)20)1-12-2-8-3-13-10-9(8)14-6-15-11(10)17/h3,6-7,12-13,16H,1-2,4-5H2,(H,14,15,17)(H2,18,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438476
PNG
(CHEMBL2414639)
Show SMILES OC[C@H](CC(F)(F)P(O)(O)=O)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H15F2N4O5P/c12-11(13,23(20,21)22)1-7(4-18)14-2-6-3-15-9-8(6)16-5-17-10(9)19/h3,5,7,14-15,18H,1-2,4H2,(H,16,17,19)(H2,20,21,22)/t7-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438475
PNG
(CHEMBL2414640)
Show SMILES Nc1nc2c(CN[C@H](CO)CC(F)(F)P(O)(O)=O)c[nH]c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C11H16F2N5O5P/c12-11(13,24(21,22)23)1-6(4-19)15-2-5-3-16-8-7(5)17-10(14)18-9(8)20/h3,6,15-16,19H,1-2,4H2,(H2,21,22,23)(H3,14,17,18,20)/t6-/m0/s1
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Industrial Research Ltd

Curated by ChEMBL


Assay Description
Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by sp...


Bioorg Med Chem 21: 5629-46 (2013)


Article DOI: 10.1016/j.bmc.2013.02.016
BindingDB Entry DOI: 10.7270/Q2N58NSF
More data for this
Ligand-Target Pair
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