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BDBM50153725 CHEMBL3775153

SMILES: [H][C@@]12[C@@H](OC(=O)C3CC3)[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=ZEPCRJITEPXKQF-XJTNMJQRNA-N

Data: 1 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153725   
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))
BDBM50153725
PNG
(CHEMBL3775153)
Show SMILES [H][C@@]12[C@@H](OC(=O)C3CC3)[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/C37H42O10/c1-22(38)43-26-20-21-35(4,42)37-30(45-33(41)25-17-18-25)28(34(2,3)47-37)29(44-27(39)19-16-23-12-8-6-9-13-23)31(36(26,37)5)46-32(40)24-14-10-7-11-15-24/h6-16,19,25-26,28-31,42H,17-18,20-21H2,1-5H3/b19-16+/t26-,28+,29-,30+,31-,35-,36-,37-/s2
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
240n/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