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BDBM50116458 1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pentaaza-as-indacen-5-one::CHEMBL117962

SMILES: Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1

InChI Key: InChIKey=NJTWDMAAWUBSLI-UHFFFAOYSA-N

Data: 6 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50116458   
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 A3


(Homo sapiens (Human))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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PubMed
47n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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500n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against Adenosine A1 receptor of rat fat cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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1.83E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine A2b receptor


(Mus musculus)
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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PubMed
7.00E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against A2B-Adenosine Receptor in mouse NIH 3T3 fibroblast cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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1.19E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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PubMed
1.72E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against A2A-Adenosine Receptor of rat PC12 cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair