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Compile Data Set for Download or QSAR

Found 189 hits from Albert Einstein College of Medicine   
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
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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0.0700 -13.8n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay


Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0730 -13.8n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay


Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM36436
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
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0.208 -13.2n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay


Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hypoxanthine-guanine-xanthine phosphoribosyltransferase (PfHGXPRT)


(Plasmodium falciparum)
BDBM92358
PNG
(HGXPRT Inhibitor, 3)
Show SMILES OC[C@H](CCP([O-])([O-])=O)[NH2+]c1c[nH]c2c1nc[nH]c2=O
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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0.650 -13.0n/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 (PfHGXPRT)


(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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10.6 -11.3n/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
Prostanoid FP receptor


(Homo sapiens (Human))
BDBM85339
PNG
(17-PHENYL TRINOR PGF2ALPHA-IPR | CAS_130209-76-6 |...)
Show SMILES CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22+,23+,24-,25+/m0/s1
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18n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM50035622
PNG
((5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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23n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM85720
PNG
(AGN 194394)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCS(=O)(=O)NC(C)=O
Show InChI InChI=1S/C21H37NO6S/c1-3-4-7-10-17(24)12-13-19-18(20(25)15-21(19)26)11-8-5-6-9-14-29(27,28)22-16(2)23/h5,8,12-13,17-21,24-26H,3-4,6-7,9-11,14-15H2,1-2H3,(H,22,23)/b8-5+,13-12+/t17-,18-,19-,20+,21-/m1/s1
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34n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM21544
PNG
((5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyo...)
Show SMILES CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
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38n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
More data for this
Ligand-Target Pair
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM10042
PNG
((5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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38.2n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Mol Pharmacol 50: 738-42 (1996)


BindingDB Entry DOI: 10.7270/Q2MW2J7P
More data for this
Ligand-Target Pair
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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40n/an/an/an/an/an/an/an/a



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))
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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41n/an/an/an/an/an/an/an/a



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
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM21544
PNG
((5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyo...)
Show SMILES CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
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45n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
More data for this
Ligand-Target Pair
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM50035622
PNG
((5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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45n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM50020300
PNG
((S-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-oct-1-enyl...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17?,18-,19+/m0/s1
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45n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
More data for this
Ligand-Target Pair
Prostanoid FP receptor


(Homo sapiens (Human))
BDBM50020300
PNG
((S-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-oct-1-enyl...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17?,18-,19+/m0/s1
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48n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM85718
PNG
(AGN 191366)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCc1nnn[nH]1
Show InChI InChI=1S/C20H34N4O3/c1-2-3-6-9-15(25)12-13-17-16(18(26)14-19(17)27)10-7-4-5-8-11-20-21-23-24-22-20/h4,7,12-13,15-19,25-27H,2-3,5-6,8-11,14H2,1H3,(H,21,22,23,24)/b7-4+,13-12+/t15-,16-,17-,18+,19-/m1/s1
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71n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
More data for this
Ligand-Target Pair
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM50390997
PNG
(CHEMBL1561148)
Show SMILES CCCCC[C@H](O)C=CC1=C(CCCCCCC(O)=O)C(=O)CC1
Show InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/t17-/m0/s1
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71.2n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Mol Pharmacol 50: 738-42 (1996)


BindingDB Entry DOI: 10.7270/Q2MW2J7P
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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80n/an/an/an/an/an/an/an/a



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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83n/an/an/an/an/an/an/an/a



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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90n/an/an/an/an/an/an/an/a



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
Solute carrier organic anion transporter family member 2A1


(Mus musculus)
BDBM21544
PNG
((5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyo...)
Show SMILES CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
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98n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 2A1


(Mus musculus)
BDBM50035622
PNG
((5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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104n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Am J Physiol 277: 734-41 (1999)


Article DOI: 10.1152/ajpregu.1999.277.3.R734
BindingDB Entry DOI: 10.7270/Q2902524
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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110n/an/an/an/an/an/an/an/a



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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120n/an/an/an/an/an/an/an/a



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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120n/an/an/an/an/an/an/an/a



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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140n/an/an/an/an/an/an/an/a



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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150n/an/an/an/an/an/an/an/a



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
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM50390998
PNG
(CHEMBL2075005)
Show SMILES CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1
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162n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Mol Pharmacol 50: 738-42 (1996)


BindingDB Entry DOI: 10.7270/Q2MW2J7P
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM85339
PNG
(17-PHENYL TRINOR PGF2ALPHA-IPR | CAS_130209-76-6 |...)
Show SMILES CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22+,23+,24-,25+/m0/s1
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168n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
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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170n/an/an/an/an/an/an/an/a



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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190n/an/an/an/an/an/an/an/a



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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200n/an/an/an/an/an/an/an/a



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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200n/an/an/an/an/an/an/an/a



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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220n/an/an/an/an/an/an/an/a



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
Prostanoid FP receptor


(Homo sapiens (Human))
BDBM85716
PNG
(AGN 191995)
Show SMILES CCCCC[C@@H](OC)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O
Show InChI InChI=1S/C21H36O5/c1-3-4-7-10-16(26-2)13-14-18-17(19(22)15-20(18)23)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-20,22-23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/b8-5+,14-13+/t16-,17-,18-,19+,20-/m1/s1
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228n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
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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230n/an/an/an/an/an/an/an/a



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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230n/an/an/an/an/an/an/an/a



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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240n/an/an/an/an/an/an/an/a



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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250n/an/an/an/an/an/an/an/a



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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270n/an/an/an/an/an/an/an/a



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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270n/an/an/an/an/an/an/an/a



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
Prostaglandin transporter (PGT)


(Rattus norvegicus (Rat))
BDBM50318491
PNG
(7-((1R,2S)-2-((S)-3-hydroxyoct-1-enyl)-5-oxocyclop...)
Show SMILES CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O
Show InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
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286n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells


Mol Pharmacol 50: 738-42 (1996)


BindingDB Entry DOI: 10.7270/Q2MW2J7P
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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290n/an/an/an/an/an/an/an/a



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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300n/an/an/an/an/an/an/an/a



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
Nicotinamidase (PncA)


(Mycobacterium tuberculosis)
BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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300n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
Enzyme activity measurement by a coupled assay. initial velocities for the reaction of MtPncA were determined by monitoring the loss of absorbance a...


Biochemistry 49: 9613-9 (2010)


Article DOI: 10.1021/bi1011157
BindingDB Entry DOI: 10.7270/Q2BC3X52
More data for this
Ligand-Target Pair
Prostaglandin Transporter


(HUMAN)
BDBM85715
PNG
(AGN 191365)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)NS(C)(=O)=O
Show InChI InChI=1S/C21H37NO6S/c1-3-4-7-10-16(23)13-14-18-17(19(24)15-20(18)25)11-8-5-6-9-12-21(26)22-29(2,27)28/h5,8,13-14,16-20,23-25H,3-4,6-7,9-12,15H2,1-2H3,(H,22,26)/b8-5+,14-13+/t16-,17-,18-,19+,20-/m1/s1
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307n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by PDSP Ki Database




Mol Pharmacol 58: 1511-6 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3Z4B
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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350n/an/an/an/an/an/an/an/a



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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350n/an/an/an/an/an/an/an/a



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))
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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360n/an/an/an/an/an/an/an/a



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
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