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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein 1' and Ligand = 'BDBM22893'   
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
P-glycoprotein 1


(Homo sapiens (Human))
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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PC cid
PC sid
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay


J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells


J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC


J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair