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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Orotate phosphoribosyltransferase (PfOPRT)'   
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
Orotate phosphoribosyltransferase (PfOPRT)


(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
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
Orotate phosphoribosyltransferase (PfOPRT)


(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
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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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 (PfOPRT)


(Plasmodium falciparum)
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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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
Orotate phosphoribosyltransferase (PfOPRT)


(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
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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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
Orotate phosphoribosyltransferase (PfOPRT)


(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
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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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 (PfOPRT)


(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
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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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 (PfOPRT)


(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
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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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 (PfOPRT)


(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
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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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 (PfOPRT)


(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
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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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 (PfOPRT)


(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
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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UniProtKB/TrEMBL

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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
Orotate phosphoribosyltransferase (PfOPRT)


(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 (PfOPRT)


(Plasmodium falciparum)
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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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 (PfOPRT)


(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 (PfOPRT)


(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
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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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 (PfOPRT)


(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
Orotate phosphoribosyltransferase (PfOPRT)


(Plasmodium falciparum)
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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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 (PfOPRT)


(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
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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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 (PfOPRT)


(Plasmodium falciparum)
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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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 (PfOPRT)


(Plasmodium falciparum)
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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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
Orotate phosphoribosyltransferase (PfOPRT)


(Plasmodium falciparum)
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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1.55E+4 -27.5n/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