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Isoindolinone scaffold, 45

E3L001387
Internal ID: BDB001387
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001387/BDB001387.sdf
Basic Properties
Compound ID
E3L001387
Internal ID
BDB001387
Molecular formula
C24H21NO4
Molecular weight
387.435000
Exact mass
387.147058
XLogP
3.7333
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
GSVNLBVXINDLKO-UHFFFAOYSA-N
SMILES
COC(=O)COC1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1
Aliases
BDBM31255 (preferred) Isoindolinone scaffold, 45 (source_name) BDBM31255 (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:BDBM31255 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31255 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)COC1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001387/BDB001387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001387/BDB001387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001387/BDB001387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001387/BDB001387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001387/BDB001387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31255 IC50 >500000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1