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BDBM50420978 8-Phenoxymethylcaffeine (8a)::CHEMBL2088299

SMILES: Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key: InChIKey=ZMYAPXMDMKEKHX-UHFFFAOYSA-N

Data: 3 KI  2 IC50

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 5 hits for monomerid = 50420978   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
PDB
MMDB

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Article
PubMed
137n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
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PubMed
2.37E+3n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes


Bioorg Med Chem 23: 6641-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.012
BindingDB Entry DOI: 10.7270/Q2571DTP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
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PubMed
3.09E+3n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes


Bioorg Med Chem 23: 6641-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.012
BindingDB Entry DOI: 10.7270/Q2571DTP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.11E+4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish perox...


Bioorg Med Chem 20: 4336-47 (2012)


Article DOI: 10.1016/j.bmc.2012.05.048
BindingDB Entry DOI: 10.7270/Q2251KGN
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.78E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish perox...


Bioorg Med Chem 20: 4336-47 (2012)


Article DOI: 10.1016/j.bmc.2012.05.048
BindingDB Entry DOI: 10.7270/Q2251KGN
More data for this
Ligand-Target Pair