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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 = 'BDBM50248966'   
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))
BDBM50248966
PNG
(1-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.08E+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))
BDBM50248966
PNG
(1-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.02E+4n/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