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BDBM50428348 CHEMBL2331715

SMILES: COCCOCCOCCOc1cc2CN(CCc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)CCc2cc1OC

InChI Key: InChIKey=JFTHETYASCLEPQ-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50428348   
Target/Host
(Institution)
LigandTarget/Host
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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50428348
PNG
(CHEMBL2331715)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)CCc2cc1OC
Show InChI InChI=1S/C43H47N3O8/c1-49-20-21-52-22-23-53-24-25-54-41-28-35-29-46(19-17-34(35)27-40(41)50-2)18-16-30-8-10-31(11-9-30)33-12-14-36(43(48)51-3)39(26-33)45-42(47)38-15-13-32-6-4-5-7-37(32)44-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,47)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 760n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428348
PNG
(CHEMBL2331715)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)CCc2cc1OC
Show InChI InChI=1S/C43H47N3O8/c1-49-20-21-52-22-23-53-24-25-54-41-28-35-29-46(19-17-34(35)27-40(41)50-2)18-16-30-8-10-31(11-9-30)33-12-14-36(43(48)51-3)39(26-33)45-42(47)38-15-13-32-6-4-5-7-37(32)44-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,47)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.42E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair