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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Multidrug resistance-associated protein 1' and Ligand = 'BDBM50140876'   
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140876
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-19-4-6-25-13-16(19)20-21(28)22(27-14-26-20)30-10-8-29(9-11-30)7-5-15-2-3-17(23)18(24)12-15/h2-4,6,12-14H,5,7-11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Bioorg Med Chem Lett 15: 4967-72 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.011
BindingDB Entry DOI: 10.7270/Q2X34X15
More data for this
Ligand-Target Pair