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BDBM50221828 (1S,2R,4S,5R,6R,7R,8S,9R,12R)-12-(acetyloxy)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate::CHEMBL411881

SMILES: CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1

InChI Key: InChIKey=GCEVIODPDGBRSE-SXRHJRLGSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50221828   
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))		BDBM50221828
PNG
((1S,2R,4S,5R,6R,7R,8S,9R,12R)-12-(acetyloxy)-4,5-b...)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1
Show InChI InChI=1S/C38H40O11/c1-22(39)45-30-27-28(40)31(48-34(43)25-19-13-8-14-20-25)37(5)29(47-33(42)24-17-11-7-12-18-24)26(46-32(41)23-15-9-6-10-16-23)21-36(4,44)38(30,37)49-35(27,2)3/h6-20,26-31,40,44H,21H2,1-5H3/t26-,27+,28-,29-,30+,31-,36+,37-,38-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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Similars
Article
PubMed
 1.21E+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