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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 = 'BDBM50489301'   
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))		BDBM50489301
PNG
(CHEMBL2316444)
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)C1c2ccccc2-c2ccccc12 |r,wU:26.27,4.7,29.34,1.0,(53.54,-10.33,;53.56,-11.87,;52.23,-11.09,;50.9,-11.87,;50.9,-13.41,;52.23,-14.17,;53.56,-13.41,;49.56,-14.18,;48.23,-13.42,;48.23,-11.87,;46.9,-14.19,;45.56,-14.97,;44.23,-15.74,;42.9,-14.98,;41.57,-15.75,;40.24,-14.99,;40.23,-13.45,;41.58,-17.29,;40.25,-18.07,;38.91,-17.31,;42.93,-18.06,;42.94,-19.6,;41.62,-20.38,;44.25,-17.28,;54.89,-11.1,;54.9,-9.56,;56.23,-11.88,;56.21,-13.43,;57.54,-14.2,;58.88,-13.44,;58.88,-11.9,;57.55,-11.12,;60.21,-14.22,;61.54,-13.46,;61.56,-11.92,;62.87,-14.24,;64.29,-13.62,;64.77,-12.17,;66.27,-11.86,;67.3,-13.01,;66.81,-14.46,;65.31,-14.77,;64.53,-16.1,;65,-17.56,;63.97,-18.69,;62.46,-18.36,;62,-16.9,;63.04,-15.77,)|
Show InChI InChI=1S/C39H43NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-12,23-24,26-29,37H,14-21H2,1-4H3/t26-,27-,28-,29+
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 290n/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