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BDBM50221824 (1S,2R,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,8-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate::CHEMBL430247

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

InChI Key: InChIKey=NNJSHWQUZCBWFH-OFBMIMMCSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50221824   
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))		BDBM50221824
PNG
((1S,2R,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acet...)
Show SMILES CC(=O)OC[C@@]12[C@H](CC[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1
Show InChI InChI=1S/C40H42O12/c1-24(41)47-23-39-29(49-34(43)26-15-9-6-10-16-26)21-22-38(5,46)40(39)32(48-25(2)42)30(37(3,4)52-40)31(50-35(44)27-17-11-7-12-18-27)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3/t29-,30+,31+,32+,33+,38+,39-,40-/m0/s1
PDB

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UniProtKB/TrEMBL

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Similars
Article
PubMed
 1.22E+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