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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-VHCFDALLSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50489322   
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))		BDBM50489322
PNG
(CHEMBL2316431)
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:26.27,29.34,1.0,wD:4.7,(16.1,-30.85,;16.11,-32.39,;16.11,-33.93,;14.79,-34.69,;13.46,-33.93,;13.46,-32.39,;14.79,-31.61,;12.12,-34.7,;10.79,-33.93,;10.79,-32.39,;9.46,-34.7,;8.12,-33.94,;6.79,-34.71,;5.46,-33.94,;4.12,-34.71,;2.79,-33.94,;2.79,-32.4,;4.13,-36.25,;2.79,-37.02,;1.45,-36.26,;5.47,-37.02,;5.48,-38.56,;4.15,-39.33,;6.8,-36.24,;17.45,-31.62,;17.46,-30.08,;18.78,-32.4,;18.77,-33.95,;20.09,-34.72,;21.43,-33.96,;21.44,-32.42,;20.11,-31.64,;22.76,-34.74,;24.1,-33.98,;24.11,-32.44,;25.43,-34.76,;26.77,-34,;28.09,-34.77,;27.32,-36.09,;26.56,-37.41,;28.86,-36.1,;30.4,-36.1,;28.45,-37.58,;29.43,-34.01,;29.44,-32.48,;30.77,-31.72,;32.11,-32.5,;33.45,-31.74,;33.46,-30.2,;32.1,-34.04,;33.43,-34.82,;34.77,-34.06,;30.76,-34.8,)|
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 150n/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