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BDBM31274

E3L001406
Internal ID: BDB001406
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001406/BDB001406.sdf
Basic Properties
Compound ID
E3L001406
Internal ID
BDB001406
Molecular formula
C17H12Cl2O4
Molecular weight
351.185000
Exact mass
350.011264
XLogP
4.3529
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 49000.00000000 nM
2 activity record(s) imported
InChIKey
HYBWERCTQJOGFB-FPYGCLRLSA-N
SMILES
O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1
Aliases
BDBM31274 (preferred) 2-[4-[3-(3,4-Dichlorophenyl)-3-oxo-1-propen-1-yl]phenoxy]acetic Acid (source_name) BDBM31274 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31274 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31274 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID8856777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001406/BDB001406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001406/BDB001406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001406/BDB001406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001406/BDB001406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001406/BDB001406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31274 IC50 49000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31274 Kd 90000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1