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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 = 'BDBM50489314'   
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))		BDBM50489314
PNG
(CHEMBL1643343)
Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)CCc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:29.34,1.0,wD:4.7,26.27,(7.34,-1.04,;8.68,-1.81,;8.69,-.28,;10.03,.48,;11.36,-.3,;11.35,-1.84,;10.02,-2.6,;12.7,.47,;14.03,-.31,;14.02,-1.85,;15.37,.45,;16.7,-.33,;18.03,.43,;18.04,1.96,;19.37,2.73,;19.37,4.27,;20.71,5.03,;20.71,1.95,;22.04,2.71,;23.37,1.94,;20.7,.41,;22.02,-.37,;22.01,-1.91,;19.36,-.35,;7.35,-2.58,;7.34,-4.12,;6.01,-1.81,;6.02,-.27,;4.68,.51,;3.36,-.26,;3.35,-1.81,;4.68,-2.57,;2.02,.51,;.69,-.27,;.69,-1.81,;-.65,.5,;-.65,2.05,;-1.99,2.82,;-1.99,4.36,;-.66,5.13,;-3.32,2.05,;-4.65,2.82,;-4.65,4.36,;-3.32,.5,;-4.65,-.27,;-5.99,.5,;-1.98,-.27,)|
Show InChI InChI=1S/C35H49NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h18-21,24-27H,8-17H2,1-7H3/t24-,25-,26+,27-
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 350n/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