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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein (P-gp)' and Ligand = 'BDBM50140868'   
Target
(Institution)
LigandTarget
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
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140868
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H29F2N7O3/c28-21-3-1-18(15-22(21)29)5-6-33-7-9-35(10-8-33)27-26-25(20-16-19(36(37)38)2-4-23(20)30-26)31-24(32-27)17-34-11-13-39-14-12-34/h1-4,15-16,30H,5-14,17H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)

More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140868
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H29F2N7O3/c28-21-3-1-18(15-22(21)29)5-6-33-7-9-35(10-8-33)27-26-25(20-16-19(36(37)38)2-4-23(20)30-26)31-24(32-27)17-34-11-13-39-14-12-34/h1-4,15-16,30H,5-14,17H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.43E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


J Med Chem 47: 1339-50 (2004)

More data for this
Ligand-Target Pair