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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A' and Ligand = 'BDBM50237535'   
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))
BDBM50237535
PNG
(6-Paradol | CHEBI:10137 | CHEMBL2071440)
Show SMILES CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as enzyme-mediated metabolite formation using phenacetin as substrate incubated for 5 mins fo...


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

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


(Homo sapiens (Human))
BDBM50237535
PNG
(6-Paradol | CHEBI:10137 | CHEMBL2071440)
Show SMILES CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.96E+4n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)


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

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


(Homo sapiens (Human))
BDBM50237535
PNG
(6-Paradol | CHEBI:10137 | CHEMBL2071440)
Show SMILES CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.14E+4n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 using phenacetin as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis


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

More data for this
Ligand-Target Pair