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BDBM29608 Bisphenol A (BPA)::Diphenylolpropane::US9688816, L

SMILES: CC(C)(c1ccc(O)cc1)c1ccc(O)cc1

InChI Key: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N

Data: 5 IC50  2 Kd  1 EC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 29608   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay


Bioorg Med Chem Lett 23: 4031-6 (2013)

More data for this
Ligand-Target Pair
Estrogen-Related Receptor, gamma


(Homo sapiens)
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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Article
PubMed
n/an/a 13.1n/an/an/an/a7.425



Kyushu University



Assay Description
The receptor-binding assay was conducted using [3H]4-hydroxytamoxifen (4-OHT) as the radioligand. To estimate the binding affinity, the IC50 values (...


Biochem Biophys Res Commun 373: 408-13 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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PubMed
n/an/an/an/a 290n/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor in human MCF7 cells assessed as ERE-mediated transcriptional activity after 24 hrs by luciferase assay


Citation and Details
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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US Patent
n/an/a 670n/an/an/an/an/an/a



SABIC GLOBAL TECHNOLOGIES B.V.

US Patent


Assay Description
Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand...


Citation and Details
More data for this
Ligand-Target Pair
GTP-binding protein Rheb


(Homo sapiens)
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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Article
PubMed
n/an/an/a 1.80E+6n/an/an/an/an/a



Ruhr University of Bochum

Curated by ChEMBL


Assay Description
Binding affinity to full-length Rheb (unknown origin) by NMR spectroscopic analysis


J Med Chem 56: 9664-72 (2014)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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Article
PubMed
n/an/a 7.41E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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KEGG
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PC sid
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US Patent
n/an/a 490n/an/an/an/an/an/a



SABIC GLOBAL TECHNOLOGIES B.V.

US Patent


Assay Description
Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand...


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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Article
PubMed
n/an/an/a 6.00E+5n/an/an/an/an/a



Ruhr University of Bochum

Curated by ChEMBL


Assay Description
Binding affinity to human K-RAS by NMR analysis


J Med Chem 56: 9664-72 (2014)

More data for this
Ligand-Target Pair