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BDBM50154911 CHEMBL3775215

SMILES: [H][C@@]12[C@@H](OC(=O)CCC(=O)OCCO)[C@]3(OC1(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)\C=C\c1ccccc1

InChI Key: InChIKey=LUOOIWQLNRFIAS-YRLKHVPDNA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50154911   
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))
BDBM50154911
PNG
(CHEMBL3775215)
Show SMILES [H][C@@]12[C@@H](OC(=O)CCC(=O)OCCO)[C@]3(OC1(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1/C39H46O13/c1-24(41)48-27-20-21-37(4,46)39-33(50-30(44)19-18-28(42)47-23-22-40)31(36(2,3)52-39)32(49-29(43)17-16-25-12-8-6-9-13-25)34(38(27,39)5)51-35(45)26-14-10-7-11-15-26/h6-17,27,31-34,40,46H,18-23H2,1-5H3/b17-16+/t27-,31+,32-,33+,34-,37-,38-,39-/s2
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair