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BDBM50221872 (1R,2R,3S,4S,5R,6R,7R,8S,9S)-3,4-bis(acetyloxy)-7,8-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate::CHEMBL396173

SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@]23C[C@@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3

InChI Key: InChIKey=XTDALQSFSCVEQQ-GWBUZISXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50221872   
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))		BDBM50221872
PNG
((1R,2R,3S,4S,5R,6R,7R,8S,9S)-3,4-bis(acetyloxy)-7,...)
Show SMILES CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@]23C[C@@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
Show InChI InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)31(50-35(44)26-18-12-8-13-19-26)29(49-34(43)25-16-10-7-11-17-25)28-22-40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28?,29-,30-,31-,32-,33-,38+,39+,40+/m0/s1
PDB

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Similars
Article
PubMed
 730n/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