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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: 2 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 5 hits for monomerid = 50306696   
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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50306696
PNG
(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

Article
PubMed
430n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50306696
PNG
(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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
590n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50306696
PNG
(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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.77E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50306696
PNG
(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/an/an/an/a 3.78E+3n/an/an/an/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)

More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50306696
PNG
(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

Article
PubMed
n/an/a 1.24E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair