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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM32312'   
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 3A4


(Homo sapiens (Human))
BDBM32312
PNG
((2E,5E)-2,5-bis(4-hydroxy-3,5-dimethoxy-benzyliden...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
Show InChI InChI=1S/C23H24O7/c1-27-17-9-13(10-18(28-2)22(17)25)7-15-5-6-16(21(15)24)8-14-11-19(29-3)23(26)20(12-14)30-4/h7-12,25-26H,5-6H2,1-4H3/b15-7+,16-8+
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 3.83E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM32312
PNG
((2E,5E)-2,5-bis(4-hydroxy-3,5-dimethoxy-benzyliden...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
Show InChI InChI=1S/C23H24O7/c1-27-17-9-13(10-18(28-2)22(17)25)7-15-5-6-16(21(15)24)8-14-11-19(29-3)23(26)20(12-14)30-4/h7-12,25-26H,5-6H2,1-4H3/b15-7+,16-8+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.83E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair