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BDBM50221869 (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-[(furan-2-yl)carbonyloxy]-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl furan-2-carboxylate::CHEMBL394977

SMILES: CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccco4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccco1

InChI Key: InChIKey=UIECACVRTPYSCK-GMMQTXTBSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50221869   
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))
BDBM50221869
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(...)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccco4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccco1
Show InChI InChI=1S/C31H36O14/c1-16(32)40-15-30-23(43-26(35)20-9-7-11-38-20)13-19-24(44-27(36)21-10-8-12-39-21)31(30,45-28(19,4)5)29(6,37)14-22(41-17(2)33)25(30)42-18(3)34/h7-12,19,22-25,37H,13-15H2,1-6H3/t19-,22+,23+,24-,25+,29-,30-,31+/m1/s1
PDB

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Similars

Article
PubMed
2.44E+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