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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ATP-dependent translocase ABCB1' and Ligand = 'BDBM50489319'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50489319
PNG
(CHEMBL2316437)
Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |r,wU:26.27,1.0,wD:4.7,29.34,(15.09,-2.94,;15.11,-4.48,;15.11,-6.02,;13.78,-6.78,;12.45,-6.02,;12.45,-4.48,;13.78,-3.7,;11.12,-6.79,;9.78,-6.02,;9.78,-4.48,;8.45,-6.79,;7.11,-7.56,;5.78,-8.33,;4.46,-7.56,;3.12,-8.33,;1.79,-7.56,;1.79,-6.02,;3.12,-9.87,;1.79,-10.64,;.45,-9.87,;4.46,-10.64,;4.47,-12.18,;3.14,-12.95,;5.79,-9.87,;16.44,-3.71,;16.45,-2.17,;17.78,-4.48,;19.1,-3.73,;20.43,-4.51,;20.43,-6.05,;19.09,-6.81,;17.76,-6.04,;21.75,-6.83,;23.09,-6.07,;23.1,-4.53,;24.42,-6.85,;25.76,-6.09,;27.08,-6.87,;28.42,-6.11,;28.43,-4.57,;29.77,-3.8,;31.1,-4.58,;27.09,-3.79,;25.76,-4.55,;24.41,-8.39,;23.07,-9.14,;23.06,-10.68,;24.39,-11.46,;24.38,-13,;23.05,-13.76,;25.73,-10.69,;25.74,-9.16,)|
Show InChI InChI=1S/C41H49NO9/c1-42(30-12-20-34(21-13-30)50-38(43)24-7-27-25-36(47-4)40(49-6)37(26-27)48-5)31-14-22-35(23-15-31)51-41(44)39(28-8-16-32(45-2)17-9-28)29-10-18-33(46-3)19-11-29/h8-11,16-19,25-26,30-31,34-35,39H,12-15,20-23H2,1-6H3/t30-,31-,34+,35-
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...

Bioorg Med Chem 21: 456-65 (2013)


Article DOI: 10.1016/j.bmc.2012.11.019
BindingDB Entry DOI: 10.7270/Q2ST7SQM
More data for this
Ligand-Target Pair