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BDBM50153724 CHEMBL3774484

SMILES: [H][C@@]12[C@@H](OC(=O)C(C)CC)[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=BRHBMLPFMZSJCP-TXEWFBPVSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153724   
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))		BDBM50153724
PNG
(CHEMBL3774484)
Show SMILES [H][C@@]12[C@@H](OC(=O)C(C)CC)[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/C38H46O10/c1-8-23(2)33(41)46-31-29-30(45-28(40)20-19-25-15-11-9-12-16-25)32(47-34(42)26-17-13-10-14-18-26)37(7)27(44-24(3)39)21-22-36(6,43)38(31,37)48-35(29,4)5/h9-20,23,27,29-32,43H,8,21-22H2,1-7H3/b20-19+/t23?,27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PubMed
 410n/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