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Compile Data Set for Download or QSAR

Found 845 hits with Last Name = 'pérez' and Initial = 'm'   
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
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)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
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)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
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)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
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)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116370
PNG
(1-Benzyl-3-propyl-1H-1,3,4b,9-tetraaza-fluorene-2,...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H18N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h3-10,12H,2,11,13H2,1H3
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4n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116384
PNG
(1-Benzyl-3-cyclopropylmethyl-1H-1,3,4b,9-tetraaza-...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC1CC1
Show InChI InChI=1S/C20H18N4O2/c25-19-17-18(21-16-8-4-5-11-22(16)17)23(12-14-6-2-1-3-7-14)20(26)24(19)13-15-9-10-15/h1-8,11,15H,9-10,12-13H2
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4.20n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116371
PNG
(3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES C=CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H16N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2
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5n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116382
PNG
(1-Benzyl-3-isobutyl-1H-1,3,4b,9-tetraaza-fluorene-...)
Show SMILES CC(C)Cn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C20H20N4O2/c1-14(2)12-24-19(25)17-18(21-16-10-6-7-11-22(16)17)23(20(24)26)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
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6.30n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116375
PNG
(1-(4-Methoxy-benzyl)-3-propyl-1H-1,3,4b,9-tetraaza...)
Show SMILES CCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C20H20N4O3/c1-3-11-23-19(25)17-18(21-16-6-4-5-12-22(16)17)24(20(23)26)13-14-7-9-15(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3
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8.30n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116368
PNG
(1-Benzyl-7-methoxy-3-propyl-1H-1,3,4b,9-tetraaza-f...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3cc(OC)ccn3c2c1=O
Show InChI InChI=1S/C20H20N4O3/c1-3-10-23-19(25)17-18(21-16-12-15(27-2)9-11-22(16)17)24(20(23)26)13-14-7-5-4-6-8-14/h4-9,11-12H,3,10,13H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116373
PNG
(1-Benzyl-3-prop-2-ynyl-1H-1,3,4b,9-tetraaza-fluore...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC#C
Show InChI InChI=1S/C19H14N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h1,3-10,12H,11,13H2
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14n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116382
PNG
(1-Benzyl-3-isobutyl-1H-1,3,4b,9-tetraaza-fluorene-...)
Show SMILES CC(C)Cn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C20H20N4O2/c1-14(2)12-24-19(25)17-18(21-16-10-6-7-11-22(16)17)23(20(24)26)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
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28n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116367
PNG
(1-Benzyl-7-phenyl-3-propyl-1H-1,3,4b,9-tetraaza-fl...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3cc(ccn3c2c1=O)-c1ccccc1
Show InChI InChI=1S/C25H22N4O2/c1-2-14-28-24(30)22-23(29(25(28)31)17-18-9-5-3-6-10-18)26-21-16-20(13-15-27(21)22)19-11-7-4-8-12-19/h3-13,15-16H,2,14,17H2,1H3
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35n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116379
PNG
(1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
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36n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116371
PNG
(3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES C=CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H16N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2
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42n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116370
PNG
(1-Benzyl-3-propyl-1H-1,3,4b,9-tetraaza-fluorene-2,...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H18N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h3-10,12H,2,11,13H2,1H3
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50n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116377
PNG
(1-(3-Methyl-benzyl)-3-propyl-1H-1,3,4b,9-tetraaza-...)
Show SMILES CCCn1c(=O)n(Cc2cccc(C)c2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C20H20N4O2/c1-3-10-23-19(25)17-18(21-16-9-4-5-11-22(16)17)24(20(23)26)13-15-8-6-7-14(2)12-15/h4-9,11-12H,3,10,13H2,1-2H3
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68n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116381
PNG
(1,3-Dibenzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dio...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H18N4O2/c28-22-20-21(24-19-13-7-8-14-25(19)20)26(15-17-9-3-1-4-10-17)23(29)27(22)16-18-11-5-2-6-12-18/h1-14H,15-16H2
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77n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50401238
PNG
(CHEMBL2206895)
Show SMILES COc1cc(ccc1O)C1c2ccc3ccccc3c2Oc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C27H24N2O3/c1-31-22-14-16(11-13-21(22)30)23-19-12-10-15-6-2-3-7-17(15)26(19)32-27-24(23)25(28)18-8-4-5-9-20(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29)
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81n/an/an/an/an/an/an/an/a



Universit£ de Sfax

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method


Eur J Med Chem 54: 750-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.038
BindingDB Entry DOI: 10.7270/Q2R78GCM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116375
PNG
(1-(4-Methoxy-benzyl)-3-propyl-1H-1,3,4b,9-tetraaza...)
Show SMILES CCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C20H20N4O3/c1-3-11-23-19(25)17-18(21-16-6-4-5-12-22(16)17)24(20(23)26)13-14-7-9-15(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3
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83n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116373
PNG
(1-Benzyl-3-prop-2-ynyl-1H-1,3,4b,9-tetraaza-fluore...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC#C
Show InChI InChI=1S/C19H14N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h1,3-10,12H,11,13H2
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96n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116366
PNG
(1-Benzyl-3-cyclohexylmethyl-1H-1,3,4b,9-tetraaza-f...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC1CCCCC1
Show InChI InChI=1S/C23H24N4O2/c28-22-20-21(24-19-13-7-8-14-25(19)20)26(15-17-9-3-1-4-10-17)23(29)27(22)16-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2
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114n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116370
PNG
(1-Benzyl-3-propyl-1H-1,3,4b,9-tetraaza-fluorene-2,...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H18N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h3-10,12H,2,11,13H2,1H3
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119n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116373
PNG
(1-Benzyl-3-prop-2-ynyl-1H-1,3,4b,9-tetraaza-fluore...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC#C
Show InChI InChI=1S/C19H14N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h1,3-10,12H,11,13H2
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124n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116371
PNG
(3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES C=CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C19H16N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2
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161n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116368
PNG
(1-Benzyl-7-methoxy-3-propyl-1H-1,3,4b,9-tetraaza-f...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3cc(OC)ccn3c2c1=O
Show InChI InChI=1S/C20H20N4O3/c1-3-10-23-19(25)17-18(21-16-12-15(27-2)9-11-22(16)17)24(20(23)26)13-14-7-5-4-6-8-14/h4-9,11-12H,3,10,13H2,1-2H3
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179n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116369
PNG
(1-Benzyl-7-phenyl-1H-1,3,4b,9-tetraaza-fluorene-2,...)
Show SMILES O=c1[nH]c(=O)c2c(nc3cc(ccn23)-c2ccccc2)n1Cc1ccccc1
Show InChI InChI=1S/C22H16N4O2/c27-21-19-20(26(22(28)24-21)14-15-7-3-1-4-8-15)23-18-13-17(11-12-25(18)19)16-9-5-2-6-10-16/h1-13H,14H2,(H,24,27,28)
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200n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50173577
PNG
(1-{4-Hydroxy-5-[(trityl-amino)-methyl]-tetrahydro-...)
Show SMILES OC1CC(OC1CNC(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)
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200n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells


J Med Chem 48: 5942-54 (2005)


Article DOI: 10.1021/jm050111e
BindingDB Entry DOI: 10.7270/Q2Z320DG
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116374
PNG
(1-Benzyl-7-methoxy-1H-1,3,4b,9-tetraaza-fluorene-2...)
Show SMILES COc1ccn2c(c1)nc1n(Cc3ccccc3)c(=O)[nH]c(=O)c21
Show InChI InChI=1S/C17H14N4O3/c1-24-12-7-8-20-13(9-12)18-15-14(20)16(22)19-17(23)21(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22,23)
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210n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116380
PNG
(1-Benzyl-3-(4-methoxy-benzyl)-1H-1,3,4b,9-tetraaza...)
Show SMILES COc1ccc(Cn2c(=O)n(Cc3ccccc3)c3nc4ccccn4c3c2=O)cc1
Show InChI InChI=1S/C24H20N4O3/c1-31-19-12-10-18(11-13-19)16-28-23(29)21-22(25-20-9-5-6-14-26(20)21)27(24(28)30)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
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213n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116384
PNG
(1-Benzyl-3-cyclopropylmethyl-1H-1,3,4b,9-tetraaza-...)
Show SMILES O=c1n(Cc2ccccc2)c2nc3ccccn3c2c(=O)n1CC1CC1
Show InChI InChI=1S/C20H18N4O2/c25-19-17-18(21-16-8-4-5-11-22(16)17)23(12-14-6-2-1-3-7-14)20(26)24(19)13-15-9-10-15/h1-8,11,15H,9-10,12-13H2
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242n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332931
PNG
(1-[4-(1,1-Dioxo-1H-1lambda-6-naphtho[1,8-cd]isothi...)
Show SMILES Cc1cn(C\C=C\CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H17N3O4S/c1-13-12-21(19(24)20-18(13)23)10-2-3-11-22-15-8-4-6-14-7-5-9-16(17(14)15)27(22,25)26/h2-9,12H,10-11H2,1H3,(H,20,23,24)/b3-2+
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270n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50200995
PNG
(1-[6-[1,1-(diphenyl)-1-(4-pyridyl)methoxy]hexyl]th...)
Show SMILES Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C29H31N3O3/c1-23-22-32(28(34)31-27(23)33)20-10-2-3-11-21-35-29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)26-16-18-30-19-17-26/h4-9,12-19,22H,2-3,10-11,20-21H2,1H3,(H,31,33,34)
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290n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of TK2


J Med Chem 49: 7766-73 (2006)


Article DOI: 10.1021/jm0610550
BindingDB Entry DOI: 10.7270/Q2K073XW
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332938
PNG
(5-Bromo-1-[4-(2,2-dioxo-4,5-dihydro-3H-2lambda-6-t...)
Show SMILES Brc1cn(C\C=C\CN2c3cccc4CCCN(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H17BrN4O4S/c18-13-11-20(17(24)19-16(13)23)8-1-2-9-21-14-7-3-5-12-6-4-10-22(15(12)14)27(21,25)26/h1-3,5,7,11H,4,6,8-10H2,(H,19,23,24)/b2-1+
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300n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50116379
PNG
(1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
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325n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from CHO cell membrane expressing human Adenosine A1 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116378
PNG
(1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione |...)
Show SMILES O=c1[nH]c(=O)c2c(nc3ccccn23)n1Cc1ccccc1
Show InChI InChI=1S/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)
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370n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116372
PNG
(1-Benzyl-7-tert-butyl-3-propyl-1H-1,3,4b,9-tetraaz...)
Show SMILES CCCn1c(=O)n(Cc2ccccc2)c2nc3cc(ccn3c2c1=O)C(C)(C)C
Show InChI InChI=1S/C23H26N4O2/c1-5-12-26-21(28)19-20(27(22(26)29)15-16-9-7-6-8-10-16)24-18-14-17(23(2,3)4)11-13-25(18)19/h6-11,13-14H,5,12,15H2,1-4H3
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385n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332930
PNG
(5-methyl-1-(4-(2-oxobenzo[cd]indol-1(2H)-yl)but-2-...)
Show SMILES Cc1cn(C\C=C\CN2C(=O)c3cccc4cccc2c34)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H17N3O3/c1-13-12-22(20(26)21-18(13)24)10-2-3-11-23-16-9-5-7-14-6-4-8-15(17(14)16)19(23)25/h2-9,12H,10-11H2,1H3,(H,21,24,26)/b3-2+
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420n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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428n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50118490
PNG
(1-[(Z)-4-(triphenylmethoxy)-2-butenyl]thymine | 5-...)
Show SMILES Cc1cn(C\C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11-
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500n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of TK2


J Med Chem 49: 7766-73 (2006)


Article DOI: 10.1021/jm0610550
BindingDB Entry DOI: 10.7270/Q2K073XW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116383
PNG
(1-Benzyl-7-tert-butyl-1H-1,3,4b,9-tetraaza-fluoren...)
Show SMILES CC(C)(C)c1ccn2c(c1)nc1n(Cc3ccccc3)c(=O)[nH]c(=O)c21
Show InChI InChI=1S/C20H20N4O2/c1-20(2,3)14-9-10-23-15(11-14)21-17-16(23)18(25)22-19(26)24(17)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,25,26)
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555n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332937
PNG
(1-[4-(2,2-Dioxo-4,5-dihydro-3H-2lambda-6-thia-1,2a...)
Show SMILES Cc1cn(C\C=C\CN2c3cccc4CCCN(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H20N4O4S/c1-13-12-20(18(24)19-17(13)23)9-2-3-10-21-15-8-4-6-14-7-5-11-22(16(14)15)27(21,25)26/h2-4,6,8,12H,5,7,9-11H2,1H3,(H,19,23,24)/b3-2+
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570n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50116379
PNG
(1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4...)
Show SMILES CCn1c(=O)n(Cc2ccccc2)c2nc3ccccn3c2c1=O
Show InChI InChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
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584n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor


J Med Chem 45: 3337-44 (2002)


Article DOI: 10.1021/jm0208469
BindingDB Entry DOI: 10.7270/Q2H994JM
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
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)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
More data for this
Ligand-Target Pair
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