BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 2 hits from Agricultural Research Service   
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50310824
PNG
(6',7'-dihydroxybergamottin | CHEMBL1079119)
Show SMILES C\C(CC[C@@H](O)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 810n/an/an/an/an/an/a



Agricultural Research Service

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins by fluorescence assay


Bioorg Med Chem Lett 22: 2279-82 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.081
BindingDB Entry DOI: 10.7270/Q2R211WK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50365852
PNG
(CHEMBL1957148)
Show SMILES C\C(CCC(O)C(C)(C)O)=C/COc1c(CCC(O)=O)c(O)cc2occc12
Show InChI InChI=1S/C21H28O7/c1-13(4-6-18(23)21(2,3)26)8-10-28-20-14(5-7-19(24)25)16(22)12-17-15(20)9-11-27-17/h8-9,11-12,18,22-23,26H,4-7,10H2,1-3H3,(H,24,25)/b13-8+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.72E+5n/an/an/an/an/an/a



Agricultural Research Service

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins by fluorescence assay


Bioorg Med Chem Lett 22: 2279-82 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.081
BindingDB Entry DOI: 10.7270/Q2R211WK
More data for this
Ligand-Target Pair