BindingDB logo
myBDB logout

3 similar compounds to monomer 50140857

Wt: 550.6
BDBM50140854
Wt: 450.4
BDBM50140875
Wt: 522.5
BDBM50173987

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50140854,50140875,50173987   
Target
(Institution)
LigandTarget
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
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>4.00E+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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140854
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.37E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


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


(Mus musculus (Mouse))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.20E+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


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


(Mus musculus (Mouse))
BDBM50140854
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.91E+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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140854
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140854
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 97n/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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140854
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 10n/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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50173987
PNG
((9-Carbamoyl-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-...)
Show SMILES CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140875
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 62n/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


Citation and Details
More data for this
Ligand-Target Pair