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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50248967'   
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50248967
PNG
(1-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phe...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29)
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.76E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50248967
PNG
(1-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phe...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.71E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair