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BDBM50150078 2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)-pyridine-3,5-dicarbonitrile::CHEMBL122806

SMILES: Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N

InChI Key: InChIKey=YZZLLEXNNOPPIX-UHFFFAOYSA-N

Data: 6 KI  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50150078   
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
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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4.40n/an/an/an/an/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]DPCPX


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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4.40n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universit£t W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant human adenosine A1 receptor expressed in CHO cell membrane by by scintillation counting method


J Med Chem 59: 5922-8 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DV8
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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21n/an/an/an/an/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Binding affinity against human adenosine A2A receptor expressed in HEK293 cells using [3H]ZM-241385


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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21n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universit£t W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane by scintillation counting method


J Med Chem 59: 5922-8 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DV8
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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104n/an/an/an/an/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Binding affinity against human adenosine A3 receptor expressed on HEK293 cells using [125I]I-AB-MECA


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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104n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universit£t W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [125I]I-ABMECA from recombinant human adenosine A3 receptor expressed in HEK293 cell membrane by scintillation counting method


J Med Chem 59: 5922-8 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DV8
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/an/a 10n/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Agonistic activity against human adenosine A2B receptor expressed in CHO cells


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/an/a 10n/an/an/an/a



Julius-Maximilians-Universit£t W£rzburg

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as increase in cAMP production


J Med Chem 59: 5922-8 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DV8
More data for this
Ligand-Target Pair