< Back to small molecule database

Bisphenol A

E3L001251
Internal ID: BDB001251
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB001251/BDB001251.sdf
Basic Properties
Compound ID
E3L001251
Internal ID
BDB001251
Molecular formula
C15H16O2
Molecular weight
228.291000
Exact mass
228.115030
XLogP
3.4237
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IISBACLAFKSPIT-UHFFFAOYSA-N
SMILES
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Aliases
BDBM29608 (preferred) Bisphenol A (source_name) BDBM29608 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29608 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29608 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID6623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001251/BDB001251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001251/BDB001251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001251/BDB001251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001251/BDB001251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001251/BDB001251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM29608 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1