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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 = 'BDBM50500539'   
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))
BDBM50500539
PNG
(CHEMBL3746825)
Show SMILES [H][C@]12Cc3c([nH]c4cc(OC)c(OC)cc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O |r|
Show InChI InChI=1S/C21H27N3O4/c1-10(2)6-15-19-13(7-16-20(25)22-11(3)21(26)24(15)16)12-8-17(27-4)18(28-5)9-14(12)23-19/h8-11,15-16,23H,6-7H2,1-5H3,(H,22,25)/t11-,15-,16+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co.

Curated by ChEMBL


Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti...


Bioorg Med Chem Lett 26: 551-555 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50500539
PNG
(CHEMBL3746825)
Show SMILES [H][C@]12Cc3c([nH]c4cc(OC)c(OC)cc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O |r|
Show InChI InChI=1S/C21H27N3O4/c1-10(2)6-15-19-13(7-16-20(25)22-11(3)21(26)24(15)16)12-8-17(27-4)18(28-5)9-14(12)23-19/h8-11,15-16,23H,6-7H2,1-5H3,(H,22,25)/t11-,15-,16+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co.

Curated by ChEMBL


Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc...


Bioorg Med Chem Lett 26: 551-555 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ
More data for this
Ligand-Target Pair