BDBM50420978 8-Phenoxymethylcaffeine (8a)::CHEMBL2088299

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

InChI Key: InChIKey=ZMYAPXMDMKEKHX-UHFFFAOYSA-N

Data: 4 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 6 hits for monomerid = 50420978   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50420978 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50420978 (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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50420978 (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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre of Excellence for Pharmaceutical Sciences, School of Pharmacy, North-West University, Private Bag X6001, Potchefstroom, 2520, South Africa. Electronic address: dalenevanderwalt@gmail.com. Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane in presence of GTP by GTP shift assay				Eur J Med Chem 125: 652-656 (2017) Article DOI: 10.1016/j.ejmech.2016.09.072 BindingDB Entry DOI: 10.7270/Q2QV3PZQ
					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM50420978 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.78E+3	n/a	n/a	n/a	n/a	n/a	n/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