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Compile Data Set for Download or QSAR

Found 662 hits from Biogen Idec Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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0.0640n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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0.0690n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under non-reducing conditions in absence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156616
PNG
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccc(F)c3)CC[C@H]2C1
Show InChI InChI=1S/C23H25FN8O2/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156606
PNG
((7RS,9aRS)-2-furan-2-yl-5-[7-(pyridin-3-yloxymethy...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccnc3)CC[C@H]2C1
Show InChI InChI=1S/C22H25N9O2/c23-20-26-21(27-22-25-19(28-31(20)22)18-4-2-10-32-18)30-9-8-29-12-15(5-6-16(29)13-30)14-33-17-3-1-7-24-11-17/h1-4,7,10-11,15-16H,5-6,8-9,12-14H2,(H2,23,25,26,27,28)/t15-,16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156595
PNG
((7RS,9aRS)-2-furan-2-yl-N5-(2-pyrimidin-2-yloctahy...)
Show SMILES Nc1nc(NC[C@@H]2CC[C@@H]3CN(CCN3C2)c2ncccn2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H25N11O/c22-18-27-19(28-21-26-17(29-32(18)21)16-3-1-10-33-16)25-11-14-4-5-15-13-31(9-8-30(15)12-14)20-23-6-2-7-24-20/h1-3,6-7,10,14-15H,4-5,8-9,11-13H2,(H3,22,25,26,27,28,29)/t14-,15+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156605
PNG
((7RS,9aRS)-2-furan-2-yl-5-(7-imidazol-1-ylmethyloc...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](Cn3ccnc3)CC[C@H]2C1
Show InChI InChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156646
PNG
(2-(furan-2-yl)-5-((7S,9aS)-7-((quinolin-6-yloxy)me...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccc4ncccc4c3)CC[C@H]2C1
Show InChI InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-4-2-12-36-22)34-11-10-33-14-17(5-6-19(33)15-34)16-37-20-7-8-21-18(13-20)3-1-9-28-21/h1-4,7-9,12-13,17,19H,5-6,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156638
PNG
((7RS,9aRS)-5-[7-(2-fluoro-phenoxymethyl)-octahydro...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccccc3F)CC[C@H]2C1
Show InChI InChI=1S/C23H25FN8O2/c24-17-4-1-2-5-18(17)34-14-15-7-8-16-13-31(10-9-30(16)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-6-3-11-33-19/h1-6,11,15-16H,7-10,12-14H2,(H2,25,26,27,28,29)/t15-,16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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1.10n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 by fluorescence polarization assay


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156635
PNG
(5-((7S,9aS)-7-(aminomethyl)-hexahydro-1H-pyrido[1,...)
Show SMILES NC[C@@H]1CC[C@H]2CN(CCN2C1)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C17H23N9O/c18-8-11-3-4-12-10-25(6-5-24(12)9-11)16-21-15(19)26-17(22-16)20-14(23-26)13-2-1-7-27-13/h1-2,7,11-12H,3-6,8-10,18H2,(H2,19,20,21,22,23)/t11-,12-/m0/s1
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2n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156650
PNG
(5-((7R,9aS)-7-((bis(pyridin-3-ylmethyl)amino)methy...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CN(Cc3cccnc3)Cc3cccnc3)CC[C@H]2C1
Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-6-3-13-41-25)39-12-11-38-19-23(7-8-24(38)20-39)18-37(16-21-4-1-9-31-14-21)17-22-5-2-10-32-15-22/h1-6,9-10,13-15,23-24H,7-8,11-12,16-20H2,(H2,30,33,34,35,36)/t23-,24+/m1/s1
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2n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156660
PNG
(5-((7R,9aS)-7-((2,4-difluorobenzylamino)methyl)-he...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CNCc3ccc(F)cc3F)CC[C@H]2C1
Show InChI InChI=1S/C24H27F2N9O/c25-17-5-4-16(19(26)10-17)12-28-11-15-3-6-18-14-34(8-7-33(18)13-15)23-30-22(27)35-24(31-23)29-21(32-35)20-2-1-9-36-20/h1-2,4-5,9-10,15,18,28H,3,6-8,11-14H2,(H2,27,29,30,31,32)/t15-,18+/m1/s1
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2n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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2.80n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under non-reducing conditions in absence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156644
PNG
((7RS,9aRS)-5-{7-[(bispyridin-4-ylmethylamino)-meth...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CN(Cc3ccncc3)Cc3ccncc3)CC[C@H]2C1
Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-2-1-15-41-25)39-14-13-38-19-23(3-4-24(38)20-39)18-37(16-21-5-9-31-10-6-21)17-22-7-11-32-12-8-22/h1-2,5-12,15,23-24H,3-4,13-14,16-20H2,(H2,30,33,34,35,36)/t23-,24+/m1/s1
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3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50030868
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
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3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156662
PNG
((6RS,9aRS)-[2-(7-amino-2-furan-2-yl[1,2,4]triazolo...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2[C@@H](CO)CCC[C@H]2C1
Show InChI InChI=1S/C17H22N8O2/c18-15-20-16(21-17-19-14(22-25(15)17)13-5-2-8-27-13)23-6-7-24-11(9-23)3-1-4-12(24)10-26/h2,5,8,11-12,26H,1,3-4,6-7,9-10H2,(H2,18,19,20,21,22)/t11-,12+/m0/s1
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3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156604
PNG
(CHEMBL173672 | N*5*-[(R)-1-(2,6-Difluoro-benzyl)-p...)
Show SMILES Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C20H20F2N8O/c21-14-5-1-6-15(22)13(14)11-29-8-2-4-12(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-7-3-9-31-16/h1,3,5-7,9,12H,2,4,8,10-11H2,(H3,23,24,25,26,27,28)/t12-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156640
PNG
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccc(F)cc3)CC[C@H]2C1
Show InChI InChI=1S/C23H25FN8O2/c24-16-4-7-18(8-5-16)34-14-15-3-6-17-13-31(10-9-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-2-1-11-33-19/h1-2,4-5,7-8,11,15,17H,3,6,9-10,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1
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4n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156652
PNG
((7RS,9aRS)-2-furan-2-yl-5-(7-[1,2,4]triazol-1-ylme...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](Cn3cncn3)CC[C@H]2C1
Show InChI InChI=1S/C19H23N11O/c20-17-24-18(25-19-23-16(26-30(17)19)15-2-1-7-31-15)28-6-5-27-8-13(3-4-14(27)10-28)9-29-12-21-11-22-29/h1-2,7,11-14H,3-6,8-10H2,(H2,20,23,24,25,26)/t13-,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156624
PNG
(5-((7S,9aS)-7-((bis(pyridin-3-ylmethyl)amino)methy...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@H](CN(Cc3cccnc3)Cc3cccnc3)CC[C@H]2C1
Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-6-3-13-41-25)39-12-11-38-19-23(7-8-24(38)20-39)18-37(16-21-4-1-9-31-14-21)17-22-5-2-10-32-15-22/h1-6,9-10,13-15,23-24H,7-8,11-12,16-20H2,(H2,30,33,34,35,36)/t23-,24-/m0/s1
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4n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370922
PNG
(CHEMBL1237041)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ncnc4n[nH]cc34)CC[C@@H]2C1
Show InChI InChI=1S/C22H24N12O2/c23-20-28-21(29-22-27-18(31-34(20)22)16-2-1-7-35-16)33-6-5-32-9-13(3-4-14(32)10-33)11-36-19-15-8-26-30-17(15)24-12-25-19/h1-2,7-8,12-14H,3-6,9-11H2,(H,24,25,26,30)(H2,23,27,28,29,31)/t13-,14+/m0/s1
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5n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50304836
PNG
(1,2-dimethyl-4-(6-methylpyridin-2-yl)-5-(quinoxali...)
Show SMILES Cc1cccc(n1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C19H17N5O/c1-12-5-4-6-15(22-12)17-18(23(2)24(3)19(17)25)13-7-8-14-16(11-13)21-10-9-20-14/h4-11H,1-3H3
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5n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156633
PNG
((7RS,9aRS)-2-furan-2-yl-5-[7-(isoquinolin-5-yloxym...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccc4cnccc34)CC[C@H]2C1
Show InChI InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-5-2-12-36-22)34-11-10-33-14-17(6-7-19(33)15-34)16-37-21-4-1-3-18-13-28-9-8-20(18)21/h1-5,8-9,12-13,17,19H,6-7,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1
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6n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50304849
PNG
(4-(3-ethylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)...)
Show SMILES CCc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H20N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h5-13H,4H2,1-3H3
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6n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156643
PNG
(2-(furan-2-yl)-5-((7R,9aS)-7-((quinolin-2-yloxy)me...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@H](COc3ccc4ccccc4n3)CC[C@H]2C1
Show InChI InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)21-6-3-13-36-21)34-12-11-33-14-17(7-9-19(33)15-34)16-37-22-10-8-18-4-1-2-5-20(18)28-22/h1-6,8,10,13,17,19H,7,9,11-12,14-16H2,(H2,27,29,30,31,32)/t17-,19+/m1/s1
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7n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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8.20n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (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
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156667
PNG
(5-((7R,9aS)-7-((bis(pyridin-2-ylmethyl)amino)methy...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CN(Cc3ccccn3)Cc3ccccn3)CC[C@H]2C1
Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-8-5-15-41-25)39-14-13-38-17-21(9-10-24(38)20-39)16-37(18-22-6-1-3-11-31-22)19-23-7-2-4-12-32-23/h1-8,11-12,15,21,24H,9-10,13-14,16-20H2,(H2,30,33,34,35,36)/t21-,24+/m1/s1
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9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156618
PNG
((7RS,9aRS)-2-furan-2-yl-5-[7-(pyrimidin-2-ylaminom...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CNc3ncccn3)CC[C@H]2C1
Show InChI InChI=1S/C21H25N11O/c22-18-27-20(28-21-26-17(29-32(18)21)16-3-1-10-33-16)31-9-8-30-12-14(4-5-15(30)13-31)11-25-19-23-6-2-7-24-19/h1-3,6-7,10,14-15H,4-5,8-9,11-13H2,(H,23,24,25)(H2,22,26,27,28,29)/t14-,15+/m1/s1
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9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens)
BDBM50304835
PNG
(1,2-dimethyl-4-(pyridin-2-yl)-5-(quinoxalin-6-yl)-...)
Show SMILES Cn1c(c(-c2ccccn2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C18H15N5O/c1-22-17(12-6-7-13-15(11-12)21-10-9-20-13)16(18(24)23(22)2)14-5-3-4-8-19-14/h3-11H,1-2H3
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11n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
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
Adenosine Receptors A2a (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 Receptors A2a (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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50156621
PNG
((+/-)-2-furan-2-yl-5-(octahydropyrido[1,2-a]pyrazi...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2CCCCC2C1
Show InChI InChI=1S/C16H20N8O/c17-14-19-15(23-8-7-22-6-2-1-4-11(22)10-23)20-16-18-13(21-24(14)16)12-5-3-9-25-12/h3,5,9,11H,1-2,4,6-8,10H2,(H2,17,18,19,20,21)
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12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane


J Med Chem 47: 6218-29 (2004)


Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50304864
PNG
(4-(3-bromophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)...)
Show SMILES Cn1c(c(-c2cccc(Br)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H15BrN4O/c1-23-18(13-6-7-15-16(11-13)22-9-8-21-15)17(19(25)24(23)2)12-4-3-5-14(20)10-12/h3-11H,1-2H3
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12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50304850
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-(3-vinylphenyl)...)
Show SMILES Cn1c(c(-c2cccc(C=C)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C21H18N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h4-13H,1H2,2-3H3
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12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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13n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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