BDBM50306696 8-Benzyloxycaffeine::CHEMBL602259::cid_223566

SMILES: Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key: InChIKey=LSJWXGMOPMJCHP-UHFFFAOYSA-N

Data: 5 KI  2 IC50  1 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 = 50306696   

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
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorometry				Bioorg Med Chem 18: 1018-28 (2010) Article DOI: 10.1016/j.bmc.2009.12.064 BindingDB Entry DOI: 10.7270/Q2862GJW
					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorometry				Bioorg Med Chem 18: 1018-28 (2010) Article DOI: 10.1016/j.bmc.2009.12.064 BindingDB Entry DOI: 10.7270/Q2862GJW
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.52E+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				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
Adenosine receptor (Rattus norvegicus (rat))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.93E+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
Adenosine receptor A2a and A3 (Rattus norvegicus (rat))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/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	4.30E+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]CGS21680 from adenosine receptor A2a in rat brain striatal membrane				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] B (Homo sapiens (Human))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.24E+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 MAOB assessed as 4-hydroxyquinoline formation by fluorometry				Bioorg Med Chem 18: 1018-28 (2010) Article DOI: 10.1016/j.bmc.2009.12.064 BindingDB Entry DOI: 10.7270/Q2862GJW
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	3.78E+3	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					Assay Description Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q25719FH
					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM50306696 (8-Benzyloxycaffeine | CHEMBL602259 | cid_223566) Show SMILES Cn1c(OCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/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	1.77E+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 MAOA assessed as 4-hydroxyquinoline formation by fluorometry				Bioorg Med Chem 18: 1018-28 (2010) Article DOI: 10.1016/j.bmc.2009.12.064 BindingDB Entry DOI: 10.7270/Q2862GJW
					More data for this Ligand-Target Pair