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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50515946'   
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))
BDBM50515946
PNG
(CHEMBL4583848)
Show SMILES COc1cc(\C=C\C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |r|
Show InChI InChI=1S/C34H49NO10/c1-24(23-45-31(36)15-14-25-18-27(38-3)32(42-7)28(19-25)39-4)22-35(2)16-12-10-9-11-13-17-44-34(37)26-20-29(40-5)33(43-8)30(21-26)41-6/h14-15,18-21,24H,9-13,16-17,22-23H2,1-8H3/b15-14+/t24-/m1/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.70E+3n/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111655
BindingDB Entry DOI: 10.7270/Q2ZW1Q9C
More data for this
Ligand-Target Pair