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BDBM50221837 (1S,2R,4S,5R,6S,7S,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate::CHEMBL268224

SMILES: CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1

InChI Key: InChIKey=UNXHKUBBGHPHHO-MBXJAUQFSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50221837   
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))		BDBM50221837
PNG
((1S,2R,4S,5R,6S,7S,9R,12R)-12-(acetyloxy)-6-[(acet...)
Show SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1 |TLB:28:27:5.32.34:22.23|
Show InChI InChI=1S/C40H40O13/c1-23(41)48-22-39-31(51-35(45)26-17-11-7-12-18-26)28(50-34(44)25-15-9-6-10-16-25)21-38(5,47)40(39)32(49-24(2)42)29(37(3,4)53-40)30(43)33(39)52-36(46)27-19-13-8-14-20-27/h6-20,28-29,31-33,47H,21-22H2,1-5H3/t28-,29+,31-,32+,33+,38+,39-,40-/m0/s1
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Similars
Article
PubMed
 1.03E+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