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BDBM50339424

E3L053119
Internal ID: BDB053119
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053119/BDB053119.sdf
Basic Properties
Compound ID
E3L053119
Internal ID
BDB053119
Molecular formula
C23H18ClNO4
Molecular weight
407.853000
Exact mass
407.092436
XLogP
3.9760
TPSA
66.8400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
YQGYZGTXNKOHHM-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339424 (preferred) Methyl 4-((1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindolin-2-yl)methyl)benzoate (source_name) BDBM50339424 (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:BDBM50339424 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339424 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51349976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053119/BDB053119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053119/BDB053119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053119/BDB053119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053119/BDB053119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053119/BDB053119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339424 IC50 11000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1