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BDBM50153738 CHEMBL3775556

SMILES: [H][C@@]12[C@@H](OC(=O)CCC(=O)OC3CCCCC3O)[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=AZDCGCCRQQHLKY-ULVBSSPBSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153738   
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))		BDBM50153738
PNG
(CHEMBL3775556)
Show SMILES [H][C@@]12[C@@H](OC(=O)CCC(=O)OC3CCCCC3O)[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/C43H52O13/c1-26(44)51-31-24-25-41(4,50)43-37(54-34(48)23-22-32(46)52-30-19-13-12-18-29(30)45)35(40(2,3)56-43)36(53-33(47)21-20-27-14-8-6-9-15-27)38(42(31,43)5)55-39(49)28-16-10-7-11-17-28/h6-11,14-17,20-21,29-31,35-38,45,50H,12-13,18-19,22-25H2,1-5H3/b21-20+/t29?,30?,31-,35+,36-,37+,38-,41-,42-,43-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars
PubMed
 460n/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