< Back to small molecule database

BDBM50339416

E3L053111
Internal ID: BDB053111
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053111/BDB053111.sdf
Basic Properties
Compound ID
E3L053111
Internal ID
BDB053111
Molecular formula
C21H15ClFNO2
Molecular weight
367.807000
Exact mass
367.077535
XLogP
4.3285
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
BMDQHMWITGBSNM-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(F)cc1
Aliases
BDBM50339416 (preferred) 3-(4-Chlorophenyl)-2-(4-fluorobenzyl)-3-hydroxy-2,3-dihydroisoindol-1-one (source_name) BDBM50339416 (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:BDBM50339416 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339416 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51349562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053111/BDB053111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053111/BDB053111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053111/BDB053111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053111/BDB053111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053111/BDB053111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339416 IC50 >20000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1