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BDBM50428346 CHEMBL2331718

SMILES: COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1

InChI Key: InChIKey=OASBKDULVGLJEP-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 = 50428346   
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))
BDBM50428346
PNG
(CHEMBL2331718)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.54E+3n/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))
BDBM50428346
PNG
(CHEMBL2331718)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.09E+4n/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