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Compile Data Set for Download or QSAR

Found 4821 hits with Last Name = 'haque' and Initial = 's'   
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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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 0.300n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173189
PNG
(3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C20H20N6O2/c1-3-25(4-2)20(27)14-8-5-7-13(11-14)15-12-26-19(17(21)22-15)23-18(24-26)16-9-6-10-28-16/h5-12H,3-4H2,1-2H3,(H2,21,22)
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 1n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173176
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C18H16N6O3/c19-15-17-22-16(14-2-1-9-27-14)23-24(17)10-13(21-15)18(26)20-8-7-11-3-5-12(25)6-4-11/h1-6,9-10,25H,7-8H2,(H2,19,21)(H,20,26)
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 1n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173186
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES CCCCNC(=O)c1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C14H16N6O2/c1-2-3-6-16-14(21)9-8-20-13(11(15)17-9)18-12(19-20)10-5-4-7-22-10/h4-5,7-8H,2-3,6H2,1H3,(H2,15,17)(H,16,21)
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 1n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159713
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(Cc1ccncc1)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C19H16N6O2/c1-19(26,11-13-5-8-21-9-6-13)7-4-14-12-25-18(16(20)22-14)23-17(24-25)15-3-2-10-27-15/h2-3,5-6,8-10,12,26H,11H2,1H3,(H2,20,22)
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 1.10n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50076285
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
Show InChI InChI=1S/C35H41ClN4O6/c1-24(41)39-16-13-27(14-17-39)35(44)40(15-12-26-10-11-32-33(19-26)46-23-45-32)22-31(42)30(18-25-6-3-2-4-7-25)38-34(43)21-37-29-9-5-8-28(36)20-29/h2-11,19-20,27,30-31,37,42H,12-18,21-23H2,1H3,(H,38,43)/t30-,31-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50076294
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1
Show InChI InChI=1S/C35H40ClN3O7/c1-24(40)38-16-13-27(14-17-38)35(43)39(15-12-26-10-11-32-33(19-26)46-23-45-32)21-31(41)30(18-25-6-3-2-4-7-25)37-34(42)22-44-29-9-5-8-28(36)20-29/h2-11,19-20,27,30-31,41H,12-18,21-23H2,1H3,(H,37,42)/t30-,31-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076292
PNG
(1-Methyl-piperidine-4-carboxylic acid {(2S,3S)-3-[...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C34H42ClN3O5/c1-37-18-16-27(17-19-37)34(41)38(20-15-25-11-13-29(42-2)14-12-25)23-32(39)31(21-26-7-4-3-5-8-26)36-33(40)24-43-30-10-6-9-28(35)22-30/h3-14,22,27,31-32,39H,15-21,23-24H2,1-2H3,(H,36,40)/t31-,32-/m0/s1
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 2n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173201
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H14N6O2/c18-14-16-21-15(13-7-4-8-25-13)22-23(16)10-12(20-14)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,18,20)(H,19,24)
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 2n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076291
PNG
(1-Methyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CN1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1
Show InChI InChI=1S/C34H40ClN3O6/c1-37-15-13-26(14-16-37)34(41)38(17-12-25-10-11-31-32(19-25)44-23-43-31)21-30(39)29(18-24-6-3-2-4-7-24)36-33(40)22-42-28-9-5-8-27(35)20-28/h2-11,19-20,26,29-30,39H,12-18,21-23H2,1H3,(H,36,40)/t29-,30-/m0/s1
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 2n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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 2.30n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159711
PNG
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC(O)C1(O)CCC1
Show InChI InChI=1S/C16H15N5O3/c17-13-15-19-14(11-3-1-8-24-11)20-21(15)9-10(18-13)4-5-12(22)16(23)6-2-7-16/h1,3,8-9,12,22-23H,2,6-7H2,(H2,17,18)
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 2.5n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076285
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
Show InChI InChI=1S/C35H41ClN4O6/c1-24(41)39-16-13-27(14-17-39)35(44)40(15-12-26-10-11-32-33(19-26)46-23-45-32)22-31(42)30(18-25-6-3-2-4-7-25)38-34(43)21-37-29-9-5-8-28(36)20-29/h2-11,19-20,27,30-31,37,42H,12-18,21-23H2,1H3,(H,38,43)/t30-,31-/m0/s1
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 3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50173179
PNG
(CHEMBL196104 | [3-(8-Amino-2-furan-2-yl-[1,2,4]tri...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)-c1cccc(c1)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C25H22N8O2/c26-22-24-29-23(21-5-2-14-35-21)30-33(24)16-20(28-22)17-3-1-4-18(15-17)25(34)32-12-10-31(11-13-32)19-6-8-27-9-7-19/h1-9,14-16H,10-13H2,(H2,26,28)
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 3n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX compared to SCH-58261 (Ki=390 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159712
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(C)CCC(C)(O)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C18H21N5O2/c1-12(2)6-8-18(3,24)9-7-13-11-23-17(15(19)20-13)21-16(22-23)14-5-4-10-25-14/h4-5,10-12,24H,6,8H2,1-3H3,(H2,19,20)
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 3.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119488
PNG
(CHEMBL143628 | X1-(4-Chloro-phenyl)-1H-pyrazole-3,...)
Show SMILES Clc1ccc(cc1)-n1nc(cc1C(=O)Nc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H19ClN4O2/c25-18-11-13-20(14-12-18)29-22(24(31)27-19-9-5-2-6-10-19)15-21(28-29)23(30)26-16-17-7-3-1-4-8-17/h1-15H,16H2,(H,26,30)(H,27,31)
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 4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076294
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1
Show InChI InChI=1S/C35H40ClN3O7/c1-24(40)38-16-13-27(14-17-38)35(43)39(15-12-26-10-11-32-33(19-26)46-23-45-32)21-31(41)30(18-25-6-3-2-4-7-25)37-34(42)22-44-29-9-5-8-28(36)20-29/h2-11,19-20,27,30-31,41H,12-18,21-23H2,1H3,(H,37,42)/t30-,31-/m0/s1
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 4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119489
PNG
(1-(4-Chloro-phenyl)-1H-pyrazole-3,5-dicarboxylic a...)
Show SMILES Clc1ccc(cc1)-n1nc(cc1C(=O)Nc1ccccc1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C23H18ClN5O2/c24-17-8-10-19(11-9-17)29-21(23(31)27-18-6-2-1-3-7-18)13-20(28-29)22(30)26-15-16-5-4-12-25-14-16/h1-14H,15H2,(H,26,30)(H,27,31)
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 4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076287
PNG
(1-Methyl-piperidine-4-carboxylic acid [(2S,3S)-3-(...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C42H51N3O7/c1-44-22-20-33(21-23-44)42(48)45(24-19-30-15-17-35(49-2)18-16-30)28-37(46)36(25-31-11-7-5-8-12-31)43-41(47)34-26-38(50-3)40(39(27-34)51-4)52-29-32-13-9-6-10-14-32/h5-18,26-27,33,36-37,46H,19-25,28-29H2,1-4H3,(H,43,47)/t36-,37-/m0/s1
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 4.10n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM50076293
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES COc1cc(cc(OC)c1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2OCOc2c1)C(=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C43H49N3O9/c1-29(47)45-20-17-33(18-21-45)43(50)46(19-16-31-14-15-37-38(23-31)55-28-54-37)26-36(48)35(22-30-10-6-4-7-11-30)44-42(49)34-24-39(51-2)41(40(25-34)52-3)53-27-32-12-8-5-9-13-32/h4-15,23-25,33,35-36,48H,16-22,26-28H2,1-3H3,(H,44,49)/t35-,36-/m0/s1
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 4.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM8019
PNG
(2-(3-chlorophenoxy)-N-[(2S,3S)-3-hydroxy-4-{N-[2-(...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1
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 4.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076293
PNG
(1-Acetyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES COc1cc(cc(OC)c1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2OCOc2c1)C(=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C43H49N3O9/c1-29(47)45-20-17-33(18-21-45)43(50)46(19-16-31-14-15-37-38(23-31)55-28-54-37)26-36(48)35(22-30-10-6-4-7-11-30)44-42(49)34-24-39(51-2)41(40(25-34)52-3)53-27-32-12-8-5-9-13-32/h4-15,23-25,33,35-36,48H,16-22,26-28H2,1-3H3,(H,44,49)/t35-,36-/m0/s1
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 4.80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM50076291
PNG
(1-Methyl-piperidine-4-carboxylic acid (2-benzo[1,3...)
Show SMILES CN1CCC(CC1)C(=O)N(CCc1ccc2OCOc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1
Show InChI InChI=1S/C34H40ClN3O6/c1-37-15-13-26(14-16-37)34(41)38(17-12-25-10-11-31-32(19-25)44-23-43-31)21-30(39)29(18-24-6-3-2-4-7-24)36-33(40)22-42-28-9-5-8-27(35)20-28/h2-11,19-20,26,29-30,39H,12-18,21-23H2,1H3,(H,36,40)/t29-,30-/m0/s1
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 5.80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119481
PNG
(1-(4-Chloro-phenyl)-1H-pyrazole-3,5-dicarboxylic a...)
Show SMILES NC(=O)c1ccc(NC(=O)c2cc(nn2-c2ccc(Cl)cc2)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C25H20ClN5O3/c26-18-8-12-20(13-9-18)31-22(25(34)29-19-10-6-17(7-11-19)23(27)32)14-21(30-31)24(33)28-15-16-4-2-1-3-5-16/h1-14H,15H2,(H2,27,32)(H,28,33)(H,29,34)
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 6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159720
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(C)C(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)C(C)C
Show InChI InChI=1S/C18H21N5O2/c1-11(2)18(24,12(3)4)8-7-13-10-23-17(15(19)20-13)21-16(22-23)14-6-5-9-25-14/h5-6,9-12,24H,1-4H3,(H2,19,20)
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 7n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159717
PNG
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC(O)C1(O)CCCCC1
Show InChI InChI=1S/C18H19N5O3/c19-15-17-21-16(13-5-4-10-26-13)22-23(17)11-12(20-15)6-7-14(24)18(25)8-2-1-3-9-18/h4-5,10-11,14,24-25H,1-3,8-9H2,(H2,19,20)
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 7.30n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159720
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(C)C(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)C(C)C
Show InChI InChI=1S/C18H21N5O2/c1-11(2)18(24,12(3)4)8-7-13-10-23-17(15(19)20-13)21-16(22-23)14-6-5-9-25-14/h5-6,9-12,24H,1-4H3,(H2,19,20)
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 8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119483
PNG
(1-(4-Chloro-phenyl)-1H-pyrazole-3,5-dicarboxylic a...)
Show SMILES Clc1ccc(cc1)-n1nc(cc1C(=O)Nc1ccc(cc1)N1CCCCC1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C28H27ClN6O2/c29-21-6-10-24(11-7-21)35-26(17-25(33-35)27(36)31-19-20-5-4-14-30-18-20)28(37)32-22-8-12-23(13-9-22)34-15-2-1-3-16-34/h4-14,17-18H,1-3,15-16,19H2,(H,31,36)(H,32,37)
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 8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159719
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CCC(O)(CC)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C16H17N5O2/c1-3-16(22,4-2)8-7-11-10-21-15(13(17)18-11)19-14(20-21)12-6-5-9-23-12/h5-6,9-10,22H,3-4H2,1-2H3,(H2,17,18)
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 9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50076288
PNG
(CHEMBL284955 | Piperidine-4-carboxylic acid [(2S,3...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C41H49N3O7/c1-48-34-16-14-29(15-17-34)20-23-44(41(47)32-18-21-42-22-19-32)27-36(45)35(24-30-10-6-4-7-11-30)43-40(46)33-25-37(49-2)39(38(26-33)50-3)51-28-31-12-8-5-9-13-31/h4-17,25-26,32,35-36,42,45H,18-24,27-28H2,1-3H3,(H,43,46)/t35-,36-/m0/s1
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 9n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity against Plasmepsin 2

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM50076292
PNG
(1-Methyl-piperidine-4-carboxylic acid {(2S,3S)-3-[...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C34H42ClN3O5/c1-37-18-16-27(17-19-37)34(41)38(20-15-25-11-13-29(42-2)14-12-25)23-32(39)31(21-26-7-4-3-5-8-26)36-33(40)24-43-30-10-6-9-28(35)22-30/h3-14,22,27,31-32,39H,15-21,23-24H2,1-2H3,(H,36,40)/t31-,32-/m0/s1
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 9.80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159717
PNG
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC(O)C1(O)CCCCC1
Show InChI InChI=1S/C18H19N5O3/c19-15-17-21-16(13-5-4-10-26-13)22-23(17)11-12(20-15)6-7-14(24)18(25)8-2-1-3-9-18/h4-5,10-11,14,24-25H,1-3,8-9H2,(H2,19,20)
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 11n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119485
PNG
(1-(4-Methoxy-phenyl)-1H-pyrazole-3,5-dicarboxylic ...)
Show SMILES COc1ccc(cc1)-n1nc(cc1C(=O)Nc1ccccc1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C24H21N5O3/c1-32-20-11-9-19(10-12-20)29-22(24(31)27-18-7-3-2-4-8-18)14-21(28-29)23(30)26-16-17-6-5-13-25-15-17/h2-15H,16H2,1H3,(H,26,30)(H,27,31)
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 12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159732
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c1-19(25,13-6-3-2-4-7-13)10-9-14-12-24-18(16(20)21-14)22-17(23-24)15-8-5-11-26-15/h2-8,11-12,25H,1H3,(H2,20,21)
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 12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159711
PNG
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC(O)C1(O)CCC1
Show InChI InChI=1S/C16H15N5O3/c17-13-15-19-14(11-3-1-8-24-11)20-21(15)9-10(18-13)4-5-12(22)16(23)6-2-7-16/h1,3,8-9,12,22-23H,2,6-7H2,(H2,17,18)
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 12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50173201
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H14N6O2/c18-14-16-21-15(13-7-4-8-25-13)22-23(16)10-12(20-14)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,18,20)(H,19,24)
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 14n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX compared to SCH-58261 (Ki=390 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50076286
PNG
(CHEMBL34051 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N-...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1
Show InChI InChI=1S/C38H36ClN3O8/c39-27-9-6-10-28(21-27)48-23-35(44)40-31(19-25-7-2-1-3-8-25)32(43)22-41(17-15-26-13-14-33-34(20-26)50-24-49-33)36(45)16-18-42-37(46)29-11-4-5-12-30(29)38(42)47/h1-14,20-21,31-32,43H,15-19,22-24H2,(H,40,44)/t31-,32-/m0/s1
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 15n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against human liver cathepsin D

J Med Chem 42: 1428-40 (1999)


Article DOI: 10.1021/jm980641t
BindingDB Entry DOI: 10.7270/Q2MS3RZX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173188
PNG
(CHEMBL383568 | [4-(8-Amino-2-furan-2-yl-[1,2,4]tri...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)-c1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H18N6O3/c21-17-19-23-18(16-2-1-9-29-16)24-26(19)12-15(22-17)13-3-5-14(6-4-13)20(27)25-7-10-28-11-8-25/h1-6,9,12H,7-8,10-11H2,(H2,21,22)
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 19n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159712
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(C)CCC(C)(O)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C18H21N5O2/c1-12(2)6-8-18(3,24)9-7-13-11-23-17(15(19)20-13)21-16(22-23)14-5-4-10-25-14/h4-5,10-12,24H,6,8H2,1-3H3,(H2,19,20)
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 24n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159715
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)c1ccncc1
Show InChI InChI=1S/C18H14N6O2/c1-18(25,12-5-8-20-9-6-12)7-4-13-11-24-17(15(19)21-13)22-16(23-24)14-3-2-10-26-14/h2-3,5-6,8-11,25H,1H3,(H2,19,21)
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 25n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119490
PNG
(1-(4-Methoxy-phenyl)-1H-pyrazole-3,5-dicarboxylic ...)
Show SMILES COc1ccc(cc1)-n1nc(cc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H29N5O4/c1-39-25-15-13-24(14-16-25)35-27(19-26(33-35)28(36)31-20-21-7-3-2-4-8-21)29(37)32-23-11-9-22(10-12-23)30(38)34-17-5-6-18-34/h2-4,7-16,19H,5-6,17-18,20H2,1H3,(H,31,36)(H,32,37)
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 26n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173200
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES CN(Cc1ccccc1)C(=O)c1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C18H16N6O2/c1-23(10-12-6-3-2-4-7-12)18(25)13-11-24-17(15(19)20-13)21-16(22-24)14-8-5-9-26-14/h2-9,11H,10H2,1H3,(H2,19,20)
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 27n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50173182
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C19H18N6O2/c20-16-18-23-17(15-9-5-11-27-15)24-25(18)12-14(22-16)19(26)21-10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,4,8,10H2,(H2,20,22)(H,21,26)
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 28n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159724
PNG
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC(O)C1(O)CCCC1
Show InChI InChI=1S/C17H17N5O3/c18-14-16-20-15(12-4-3-9-25-12)21-22(16)10-11(19-14)5-6-13(23)17(24)7-1-2-8-17/h3-4,9-10,13,23-24H,1-2,7-8H2,(H2,18,19)
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 30n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50119492
PNG
(1-(4-Chloro-phenyl)-1H-pyrazole-3,5-dicarboxylic a...)
Show SMILES Cc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3)n(n2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN4O2/c1-17-7-9-18(10-8-17)16-27-24(31)22-15-23(25(32)28-20-5-3-2-4-6-20)30(29-22)21-13-11-19(26)12-14-21/h2-15H,16H2,1H3,(H,27,31)(H,28,32)
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 32n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori

J Med Chem 45: 4669-78 (2002)


BindingDB Entry DOI: 10.7270/Q2C24VSW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159733
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)c1csc2ccccc12
Show InChI InChI=1S/C21H15N5O2S/c1-21(27,15-12-29-17-7-3-2-5-14(15)17)9-8-13-11-26-20(18(22)23-13)24-19(25-26)16-6-4-10-28-16/h2-7,10-12,27H,1H3,(H2,22,23)
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 33n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159719
PNG
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CCC(O)(CC)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C16H17N5O2/c1-3-16(22,4-2)8-7-11-10-21-15(13(17)18-11)19-14(20-21)12-6-5-9-23-12/h5-6,9-10,22H,3-4H2,1-2H3,(H2,17,18)
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 33n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50159716
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(C#Cc1cn2nc(nc2c(N)n1)-c1ccco1)c1ccc(cc1)[N+]1=CC=NC1 |c:32,t:30|
Show InChI InChI=1S/C22H18N7O2/c1-22(30,15-4-6-17(7-5-15)28-11-10-24-14-28)9-8-16-13-29-21(19(23)25-16)26-20(27-29)18-3-2-12-31-18/h2-7,10-13,30H,14H2,1H3,(H2,23,25)/q+1
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 33n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50159734
PNG
(6-(1-Amino-cyclohexylethynyl)-2-furan-2-yl-[1,2,4]...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C#CC1(N)CCCCC1
Show InChI InChI=1S/C17H18N6O/c18-14-16-21-15(13-5-4-10-24-13)22-23(16)11-12(20-14)6-9-17(19)7-2-1-3-8-17/h4-5,10-11H,1-3,7-8,19H2,(H2,18,20)
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 35n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand

Bioorg Med Chem Lett 15: 511-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50173192
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)-c1ccc(cc1)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C24H20N6O3/c25-21-23-28-22(20-2-1-13-33-20)29-30(23)14-19(27-21)16-5-7-17(8-6-16)24(32)26-12-11-15-3-9-18(31)10-4-15/h1-10,13-14,31H,11-12H2,(H2,25,27)(H,26,32)
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 36n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX compared to SCH-58261 (Ki=390 nM)

Bioorg Med Chem Lett 15: 4809-13 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV
More data for this
Ligand-Target Pair
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