BindingDB logo
myBDB logout

BDBM50221821 CHEMBL394269::furan-2-carboxylic acid (1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetoxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester

SMILES: CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1

InChI Key: InChIKey=ULHAEQMYHVOPAQ-FTLSXCLFSA-N

Data: 1 KI

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 1 hit for monomerid = 50221821   
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
P-glycoprotein 1


(Homo sapiens (Human))		BDBM50221821
PNG
(CHEMBL394269 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1 |THB:3:4:16.6.7:29.30|
Show InChI InChI=1S/C31H36O11/c1-17(32)38-24-20-15-23(41-27(35)21-13-10-14-37-21)30(6)25(39-18(2)33)22(40-26(34)19-11-8-7-9-12-19)16-29(5,36)31(24,30)42-28(20,3)4/h7-14,20,22-25,36H,15-16H2,1-6H3/t20-,22+,23+,24-,25+,29-,30-,31+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars
Article
PubMed
 2.92E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay

J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair