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BDBM50153723 CHEMBL3775488

SMILES: [H][C@@]12[C@@H](OC(=O)CCC)[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=FFDNJNBAQAJOKU-BWWSPIFZNA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153723   
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))
BDBM50153723
PNG
(CHEMBL3775488)
Show SMILES [H][C@@]12[C@@H](OC(=O)CCC)[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/C37H44O10/c1-7-14-27(39)45-31-29-30(44-28(40)20-19-24-15-10-8-11-16-24)32(46-33(41)25-17-12-9-13-18-25)36(6)26(43-23(2)38)21-22-35(5,42)37(31,36)47-34(29,3)4/h8-13,15-20,26,29-32,42H,7,14,21-22H2,1-6H3/b20-19+/t26-,29+,30-,31+,32-,35-,36-,37-/s2
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
320n/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