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BDBM50153728 CHEMBL3775926

SMILES: [H][C@@]12[C@@H](OC(=O)c3cnccn3)[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=QGJPUCPFJPXNIT-FFLGCKOCSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153728   
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))		BDBM50153728
PNG
(CHEMBL3775926)
Show SMILES [H][C@@]12[C@@H](OC(=O)c3cnccn3)[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=1S/C38H40N2O10/c1-23(41)46-27-18-19-36(4,45)38-31(48-34(44)26-22-39-20-21-40-26)29(35(2,3)50-38)30(47-28(42)17-16-24-12-8-6-9-13-24)32(37(27,38)5)49-33(43)25-14-10-7-11-15-25/h6-17,20-22,27,29-32,45H,18-19H2,1-5H3/b17-16+/t27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
PDB

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PubMed
 1.74E+3n/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