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BDBM50371232 CARNOSIC ACID

SMILES: CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O

InChI Key: InChIKey=QRYRORQUOLYVBU-VBKZILBWSA-N

Data: 2 KI  1 IC50

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 3 hits for monomerid = 50371232   
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))
BDBM50371232
PNG
(CARNOSIC ACID)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O |r|
Show InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
4.30E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human hepatocytes after 30 mins by liquid chromatography/tandem mass spectroscopy


Drug Metab Dispos 40: 1263-7 (2012)


Article DOI: 10.1124/dmd.112.044909
BindingDB Entry DOI: 10.7270/Q24Q7WQX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50371232
PNG
(CARNOSIC ACID)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O |r|
Show InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 activity in human hepatocytes after 30 mins by liquid chromatography/tandem mass spectroscopy


Drug Metab Dispos 40: 1263-7 (2012)


Article DOI: 10.1124/dmd.112.044909
BindingDB Entry DOI: 10.7270/Q24Q7WQX
More data for this
Ligand-Target Pair
Pancreatic lipase


(Homo sapiens (Human))
BDBM50371232
PNG
(CARNOSIC ACID)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O |r|
Show InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of pancreatic lipase


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair