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BDBM50139431 CHEMBL3765052

SMILES: COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1

InChI Key: InChIKey=NMYZIYGOQKSRJI-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50139431   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
PDB

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UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.08E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
PDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.66E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair