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Compile Data Set for Download or QSAR

Found 568 hits with Last Name = 'ruda' and Initial = 'gf'   
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
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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0.860n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)

More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)

More data for this
Ligand-Target Pair
Uridine phosphorylase (UPase)


(Homo sapiens (Human))
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human uridine phosphorylase


Eur J Med Chem 45: 5140-9 (2010)

More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330390
PNG
(5'-methylthio-immucillin-H | CHEMBL1275659)
Show SMILES CS[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1cc2nc[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)

More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186942
PNG
(US9079895, 27s)
Show SMILES Clc1cncc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C20H24ClN3O2/c21-17-11-18(13-22-12-17)26-15-19-14-23(9-10-25-19)7-8-24-6-5-16-3-1-2-4-20(16)24/h1-4,11-13,19H,5-10,14-15H2/t19-/m0/s1
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90n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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132n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186935
PNG
(US9079895, 23s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
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146n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186937
PNG
(US9079895, 25s)
Show SMILES COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C22H28N2O3/c1-25-19-6-4-7-20(15-19)27-17-21-16-23(13-14-26-21)11-12-24-10-9-18-5-2-3-8-22(18)24/h2-8,15,21H,9-14,16-17H2,1H3/t21-/m0/s1
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174n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186930
PNG
(US9079895, 20s | US9079895, 21s)
Show SMILES O=C(CN1CCO[C@H](COc2cccnc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C20H23N3O3/c24-20(23-9-7-16-4-1-2-6-19(16)23)14-22-10-11-25-18(13-22)15-26-17-5-3-8-21-12-17/h1-6,8,12,18H,7,9-11,13-15H2/t18-/m0/s1
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182n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/m0/s1
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200n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190556
PNG
(1-(3-tritylaminopropyl)uracil | CHEMBL211905)
Show SMILES O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C26H25N3O2/c30-24-17-20-29(25(31)28-24)19-10-18-27-26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-17,20,27H,10,18-19H2,(H,28,30,31)
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200n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190549
PNG
(1-[4-hydroxy-3-(tritylaminomethyl)butyl]uracil | C...)
Show SMILES OCC(CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H29N3O3/c32-21-22(16-18-31-19-17-26(33)30-27(31)34)20-29-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19,22,29,32H,16,18,20-21H2,(H,30,33,34)
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240n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50330390
PNG
(5'-methylthio-immucillin-H | CHEMBL1275659)
Show SMILES CS[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1cc2nc[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
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303n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human PNP


Eur J Med Chem 45: 5140-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186963
PNG
(US9079895, 65)
Show SMILES CC1Cc2ccccc2N1C(=O)CN1CCO[C@@H](COc2cccc(Cl)c2)C1
Show InChI InChI=1S/C22H25ClN2O3/c1-16-11-17-5-2-3-8-21(17)25(16)22(26)14-24-9-10-27-20(13-24)15-28-19-7-4-6-18(23)12-19/h2-8,12,16,20H,9-11,13-15H2,1H3/t16?,20-/m1/s1
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333n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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342n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
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360n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy


Bioorg Med Chem 18: 5056-62 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186936
PNG
(US9079895, 24s)
Show SMILES COc1cccc(OC[C@@H]2CN(CC(=O)N3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C22H26N2O4/c1-26-18-6-4-7-19(13-18)28-16-20-14-23(11-12-27-20)15-22(25)24-10-9-17-5-2-3-8-21(17)24/h2-8,13,20H,9-12,14-16H2,1H3/t20-/m0/s1
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371n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A (5HT2A)


(Mus musculus (Mouse))
BDBM186969
PNG
(US9079895, 32s)
Show SMILES Fc1ccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)cc1
Show InChI InChI=1S/C21H25FN2O2/c22-18-5-7-19(8-6-18)26-16-20-15-23(13-14-25-20)11-12-24-10-9-17-3-1-2-4-21(17)24/h1-8,20H,9-16H2/t20-/m0/s1
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374n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186932
PNG
(US9079895, 22r)
Show SMILES Clc1cccc(OC[C@H]2CN(CC(=O)N3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H23ClN2O3/c22-17-5-3-6-18(12-17)27-15-19-13-23(10-11-26-19)14-21(25)24-9-8-16-4-1-2-7-20(16)24/h1-7,12,19H,8-11,13-15H2/t19-/m1/s1
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384n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186940
PNG
(US9079895, 26s)
Show SMILES Cc1ncccc1OC[C@@H]1CN(CCN2CCc3ccccc23)CCO1
Show InChI InChI=1S/C21H27N3O2/c1-17-21(7-4-9-22-17)26-16-19-15-23(13-14-25-19)11-12-24-10-8-18-5-2-3-6-20(18)24/h2-7,9,19H,8,10-16H2,1H3/t19-/m0/s1
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435n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186962
PNG
(US9079895, 64)
Show SMILES CC1Cc2ccccc2N1C(=O)CN1CCO[C@H](COc2cccc(Cl)c2)C1
Show InChI InChI=1S/C22H25ClN2O3/c1-16-11-17-5-2-3-8-21(17)25(16)22(26)14-24-9-10-27-20(13-24)15-28-19-7-4-6-18(23)12-19/h2-8,12,16,20H,9-11,13-15H2,1H3/t16?,20-/m0/s1
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441n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7 (5HT7)


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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468n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186944
PNG
(US9079895, 28s)
Show SMILES Cc1ccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)cn1
Show InChI InChI=1S/C21H27N3O2/c1-17-6-7-19(14-22-17)26-16-20-15-23(12-13-25-20)10-11-24-9-8-18-4-2-3-5-21(18)24/h2-7,14,20H,8-13,15-16H2,1H3/t20-/m0/s1
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503n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186932
PNG
(US9079895, 22r)
Show SMILES Clc1cccc(OC[C@H]2CN(CC(=O)N3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H23ClN2O3/c22-17-5-3-6-18(12-17)27-15-19-13-23(10-11-26-19)14-21(25)24-9-8-16-4-1-2-7-20(16)24/h1-7,12,19H,8-11,13-15H2/t19-/m1/s1
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536n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186957
PNG
(US9079895, 61)
Show SMILES C[C@@H]1Cc2ccccc2N1C(=O)CN1CCO[C@H](COc2cccnc2C)C1
Show InChI InChI=1S/C22H27N3O3/c1-16-12-18-6-3-4-7-20(18)25(16)22(26)14-24-10-11-27-19(13-24)15-28-21-8-5-9-23-17(21)2/h3-9,16,19H,10-15H2,1-2H3/t16-,19+/m1/s1
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540n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186935
PNG
(US9079895, 23s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
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545n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186935
PNG
(US9079895, 23s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
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551n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D (5HT1D)


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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590n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186953
PNG
(US9079895, 60)
Show SMILES CC1Cc2ccccc2N1C(=O)CN1CCO[C@H](COc2cccnc2C)C1
Show InChI InChI=1S/C22H27N3O3/c1-16-12-18-6-3-4-7-20(18)25(16)22(26)14-24-10-11-27-19(13-24)15-28-21-8-5-9-23-17(21)2/h3-9,16,19H,10-15H2,1-2H3/t16?,19-/m0/s1
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592n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186923
PNG
(US9079895, 15r)
Show SMILES C(CN1CCO[C@@H](COc2ccccn2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C20H25N3O2/c1-2-6-19-17(5-1)8-10-23(19)12-11-22-13-14-24-18(15-22)16-25-20-7-3-4-9-21-20/h1-7,9,18H,8,10-16H2/t18-/m1/s1
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600n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190552
PNG
(1-[(E)-4-trityloxy-2-butenyl]uracil | CHEMBL209610)
Show SMILES O=c1ccn(C\C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C27H24N2O3/c30-25-18-20-29(26(31)28-25)19-10-11-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-18,20H,19,21H2,(H,28,30,31)/b11-10+
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600n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM186962
PNG
(US9079895, 64)
Show SMILES CC1Cc2ccccc2N1C(=O)CN1CCO[C@H](COc2cccc(Cl)c2)C1
Show InChI InChI=1S/C22H25ClN2O3/c1-16-11-17-5-2-3-8-21(17)25(16)22(26)14-24-9-10-27-20(13-24)15-28-19-7-4-6-18(23)12-19/h2-8,12,16,20H,9-11,13-15H2,1H3/t16?,20-/m0/s1
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644n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186937
PNG
(US9079895, 25s)
Show SMILES COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C22H28N2O3/c1-25-19-6-4-7-20(15-19)27-17-21-16-23(13-14-26-21)11-12-24-10-9-18-5-2-3-8-22(18)24/h2-8,15,21H,9-14,16-17H2,1H3/t21-/m0/s1
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658n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190553
PNG
(1-[2-(trityloxy)ethoxymethyl]uracil | CHEMBL424704...)
Show SMILES O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C26H24N2O4/c29-24-16-17-28(25(30)27-24)20-31-18-19-32-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-20H2,(H,27,29,30)
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700n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186964
PNG
(US9079895, 66)
Show SMILES CC1Cc2ccccc2N1C(=O)CN1CCO[C@@H](COc2ccccc2C)C1
Show InChI InChI=1S/C23H28N2O3/c1-17-7-3-6-10-22(17)28-16-20-14-24(11-12-27-20)15-23(26)25-18(2)13-19-8-4-5-9-21(19)25/h3-10,18,20H,11-16H2,1-2H3/t18?,20-/m1/s1
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770n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186925
PNG
(US9079895, 17r)
Show SMILES Cc1ccnc(OC[C@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H27N3O2/c1-17-6-8-22-21(14-17)26-16-19-15-23(12-13-25-19)10-11-24-9-7-18-4-2-3-5-20(18)24/h2-6,8,14,19H,7,9-13,15-16H2,1H3/t19-/m1/s1
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788n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D4 receptor


(Mus musculus (Mouse))
BDBM186923
PNG
(US9079895, 15r)
Show SMILES C(CN1CCO[C@@H](COc2ccccn2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C20H25N3O2/c1-2-6-19-17(5-1)8-10-23(19)12-11-22-13-14-24-18(15-22)16-25-20-7-3-4-9-21-20/h1-7,9,18H,8,10-16H2/t18-/m1/s1
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814n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A (5HT2A)


(Mus musculus (Mouse))
BDBM186927
PNG
(US9079895, 19s)
Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12
Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
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817n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190532
PNG
(1-[4-hydroxy-2-(trityloxymethyl)butyl]uracil | CHE...)
Show SMILES OCCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C28H28N2O4/c31-19-17-22(20-30-18-16-26(32)29-27(30)33)21-34-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,22,31H,17,19-21H2,(H,29,32,33)
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900n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190555
PNG
(1-(4-tritylaminobutyl)uracil | CHEMBL211181)
Show SMILES O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C27H27N3O2/c31-25-18-21-30(26(32)29-25)20-11-10-19-28-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,21,28H,10-11,19-20H2,(H,29,31,32)
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900n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186934
PNG
(US9079895, 22s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CC(=O)N3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H23ClN2O3/c22-17-5-3-6-18(12-17)27-15-19-13-23(10-11-26-19)14-21(25)24-9-8-16-4-1-2-7-20(16)24/h1-7,12,19H,8-11,13-15H2/t19-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy


Bioorg Med Chem 18: 5056-62 (2010)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH


J Med Chem 53: 6071-8 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C (5HT2C)


(Mus musculus (Mouse))
BDBM186969
PNG
(US9079895, 32s)
Show SMILES Fc1ccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)cc1
Show InChI InChI=1S/C21H25FN2O2/c22-18-5-7-19(8-6-18)26-16-20-15-23(13-14-25-20)11-12-24-10-9-17-3-1-2-4-21(17)24/h1-8,20H,9-16H2/t20-/m0/s1
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1.11E+3n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D (5HT1D)


(Mus musculus (Mouse))
BDBM186935
PNG
(US9079895, 23s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
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1.12E+3n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190531
PNG
(1-[(Z)-4-trityloxy-2-butenyl]uracil | CHEMBL377199)
Show SMILES O=c1ccn(C\C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C27H24N2O3/c30-25-18-20-29(26(31)28-25)19-10-11-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-18,20H,19,21H2,(H,28,30,31)/b11-10-
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Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A (5HT2A)


(Mus musculus (Mouse))
BDBM186935
PNG
(US9079895, 23s)
Show SMILES Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc34)CCO2)c1
Show InChI InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
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US Patent
1.28E+3n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190564
PNG
(1-[4-acetyloxy-3-(tritylaminomethyl)butyl]uracil |...)
Show SMILES CC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H31N3O4/c1-23(34)37-22-24(17-19-33-20-18-28(35)32-29(33)36)21-31-30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,18,20,24,31H,17,19,21-22H2,1H3,(H,32,35,36)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
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GoogleScholar
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UniChem

Patents


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Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B (5HT2B)


(Mus musculus (Mouse))
BDBM186945
PNG
(US9079895, 29r)
Show SMILES Cc1ccnc(C)c1OC[C@H]1CN(CCN2CCc3ccccc23)CCO1
Show InChI InChI=1S/C22H29N3O2/c1-17-7-9-23-18(2)22(17)27-16-20-15-24(13-14-26-20)11-12-25-10-8-19-5-3-4-6-21(19)25/h3-7,9,20H,8,10-16H2,1-2H3/t20-/m1/s1
UniProtKB/SwissProt

GoogleScholar
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UniChem

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US Patent
1.33E+3n/an/an/an/an/an/an/an/a



University of Dundee

US Patent


Assay Description
The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...


Citation and Details
More data for this
Ligand-Target Pair
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