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BDBM50153730 CHEMBL3775566

SMILES: [H][C@@]12[C@@H](OS(C)(=O)=O)[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=ZROPMYMQHUXTFW-KOCFDHICSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153730   
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))		BDBM50153730
PNG
(CHEMBL3775566)
Show SMILES [H][C@@]12[C@@H](OS(C)(=O)=O)[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/C34H40O11S/c1-21(35)41-24-19-20-32(4,38)34-28(44-46(6,39)40)26(31(2,3)45-34)27(42-25(36)18-17-22-13-9-7-10-14-22)29(33(24,34)5)43-30(37)23-15-11-8-12-16-23/h7-18,24,26-29,38H,19-20H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,32-,33-,34-/m0/s1
PDB

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UniProtKB/TrEMBL

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PubMed
 600n/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