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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50536032'   
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))
BDBM50536032
PNG
(CHEMBL4534001)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
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PC sid
UniChem
Article
PubMed
n/an/a 26n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive basal ATPase activity afte...


J Med Chem 59: 6121-35 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00035
BindingDB Entry DOI: 10.7270/Q28K7DK6
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50536032
PNG
(CHEMBL4534001)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 233n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addit...


J Med Chem 59: 6121-35 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00035
BindingDB Entry DOI: 10.7270/Q28K7DK6
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50536032
PNG
(CHEMBL4534001)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 237n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addi...


J Med Chem 59: 6121-35 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00035
BindingDB Entry DOI: 10.7270/Q28K7DK6
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50536032
PNG
(CHEMBL4534001)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
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PC cid
PC sid
UniChem
Article
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n/an/a 285n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive quercetin-stimulated ATPas...


J Med Chem 59: 6121-35 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00035
BindingDB Entry DOI: 10.7270/Q28K7DK6
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50536032
PNG
(CHEMBL4534001)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112133
BindingDB Entry DOI: 10.7270/Q2MP56XK
More data for this
Ligand-Target Pair