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SMILES: [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1

InChI Key: InChIKey=WOHMJNKGVJONJX-NQEGRKRKSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50489311   
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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50489311
PNG
(CHEMBL2316429)
Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1 |r,wU:26.27,1.0,wD:4.7,29.34,(15.6,-22.76,;15.62,-24.3,;15.62,-25.84,;14.29,-26.6,;12.96,-25.84,;12.96,-24.3,;14.29,-23.52,;11.63,-26.61,;10.29,-25.84,;10.29,-24.3,;8.96,-26.62,;7.62,-25.85,;6.29,-26.62,;4.96,-25.85,;3.63,-26.62,;2.28,-25.85,;2.28,-24.31,;3.63,-28.16,;2.29,-28.93,;.95,-28.17,;4.97,-28.93,;4.98,-30.47,;3.65,-31.24,;6.3,-28.15,;16.95,-23.53,;16.96,-21.99,;18.28,-24.31,;19.61,-23.55,;20.94,-24.33,;20.93,-25.87,;19.59,-26.63,;18.27,-25.86,;22.26,-26.65,;23.6,-25.89,;23.61,-24.35,;24.93,-26.67,;26.27,-25.91,;27.6,-26.68,;26.83,-28,;26.06,-29.32,;28.36,-28.01,;29.9,-28.01,;27.95,-29.5,;28.94,-25.93,;28.94,-24.4,;30.27,-23.63,;31.61,-24.41,;32.95,-23.65,;32.96,-22.11,;31.6,-25.95,;32.93,-26.73,;34.27,-25.97,;30.26,-26.71,)|
Show InChI InChI=1S/C41H56N2O9/c1-27(2)41(26-42,29-10-19-34(46-4)35(25-29)47-5)22-21-39(45)52-33-17-13-31(14-18-33)43(3)30-11-15-32(16-12-30)51-38(44)20-9-28-23-36(48-6)40(50-8)37(24-28)49-7/h9-10,19-20,23-25,27,30-33H,11-18,21-22H2,1-8H3/b20-9+/t30-,31-,32+,33-,41?
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/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