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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A' and Ligand = 'BDBM50237536'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237536
PNG
(6-Shogaol | CHEBI:10138 | SHOGAOL | Trans-6-Shogao...)
Show SMILES CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...


Bioorg Med Chem Lett 27: 1826-1830 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237536
PNG
(6-Shogaol | CHEBI:10138 | SHOGAOL | Trans-6-Shogao...)
Show SMILES CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.07E+4n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by HPLC analysis


Bioorg Med Chem Lett 27: 1826-1830 (2017)

More data for this
Ligand-Target Pair