Home
Info
Download
About us
Email us
Contribute data
Web Services
Beta Site
myBDB
logout
Search and Browse
Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
Chemical Structure
Pathways
Source Organism
Number of Compounds
Monomer List in csv
Het List in SDF
Compound
FDA Drugs
Important Compounds
Chemical Structure
Name
SMILES
Number of Data
/
Targets
Special tools
3D Structure Series
Find My Compound's Targets
Find Compounds for My Targets
Do Virtual Screening
SCOP
Citation
Author
Journal/Citation
Institution
PubMed
PubChem BioAssay
US Patent
Special Data Sets
D3R
Host Guest Systems
Prot-Lig Validation Sets
Other Databases
PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
Download
All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
PubMed code
22449016
Compile data set for download or QSAR
Found
6
hits of Enzyme Inhibition Constant Data
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386735
(CHEMBL404782)
Show SMILES
COc1cc(OC)cc(\C=C\C(=O)c2c(O)cc(OC)cc2OC)c1
Show InChI
InChI=1S/C19H20O6/c1-22-13-7-12(8-14(9-13)23-2)5-6-16(20)19-17(21)10-15(24-3)11-18(19)25-4/h5-11,21H,1-4H3/b6-5+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
170
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386736
(CHEMBL406837)
Show SMILES
COc1cccc(\C=C\C(=O)c2c(O)cc(OC)cc2OC)c1
Show InChI
InChI=1S/C18H18O5/c1-21-13-6-4-5-12(9-13)7-8-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b8-7+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
260
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386738
(CHEMBL1834565)
Show SMILES
COc1cccc(OC)c1\C=C\C(=O)c1cn(C)c2ccccc12
Show InChI
InChI=1S/C20H19NO3/c1-21-13-16(14-7-4-5-8-17(14)21)18(22)12-11-15-19(23-2)9-6-10-20(15)24-3/h4-13H,1-3H3/b12-11+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
270
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386734
(CHEMBL260654)
Show SMILES
COc1cc(O)c(C(=O)\C=C\c2c(OC)cccc2OC)c(OC)c1
Show InChI
InChI=1S/C19H20O6/c1-22-12-10-15(21)19(18(11-12)25-4)14(20)9-8-13-16(23-2)6-5-7-17(13)24-3/h5-11,21H,1-4H3/b9-8+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
350
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386739
(CHEMBL1834568)
Show SMILES
COc1ccc2n(C)cc(C(=O)\C=C\c3c(OC)cc(OC)cc3OC)c2c1
Show InChI
InChI=1S/C22H23NO5/c1-23-13-18(17-10-14(25-2)6-8-19(17)23)20(24)9-7-16-21(27-4)11-15(26-3)12-22(16)28-5/h6-13H,1-5H3/b9-7+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
350
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human))
BDBM50386737
(CHEMBL1834566)
Show SMILES
COc1cc(OC)c(\C=C\C(=O)c2cn(C)c3ccccc23)c(OC)c1
Show InChI
InChI=1S/C21H21NO4/c1-22-13-17(15-7-5-6-8-18(15)22)19(23)10-9-16-20(25-3)11-14(24-2)12-21(16)26-4/h5-13H,1-4H3/b10-9+
PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
450
n/a
n/a
n/a
n/a
n/a
n/a
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by
ChEMBL
Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
J Med Chem
55:
3193
-
200
(2012)
Article DOI:
10.1021/jm2016528
BindingDB Entry DOI:
10.7270/Q2VQ33QD
More data for this
Ligand-Target Pair
*
indicates data uncertainty>20%
Search and Browse
Download
Enter Data
