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BDBM50153726 CHEMBL3774590

SMILES: [H][C@@]12[C@@H](OC(=O)c3ccccc3)[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=IJJJDTLKUNGMEC-JGEUIKFMSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153726   
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))		BDBM50153726
PNG
(CHEMBL3774590)
Show SMILES [H][C@@]12[C@@H](OC(=O)c3ccccc3)[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/C40H42O10/c1-25(41)46-29-23-24-38(4,45)40-33(48-35(43)27-17-11-7-12-18-27)31(37(2,3)50-40)32(47-30(42)22-21-26-15-9-6-10-16-26)34(39(29,40)5)49-36(44)28-19-13-8-14-20-28/h6-22,29,31-34,45H,23-24H2,1-5H3/b22-21+/t29-,31+,32-,33+,34-,38-,39-,40-/m0/s1
PDB

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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