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Isoindolinone scaffold, 59

E3L001396
Internal ID: BDB001396
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001396/BDB001396.sdf
Basic Properties
Compound ID
E3L001396
Internal ID
BDB001396
Molecular formula
C30H34N2O4
Molecular weight
486.612000
Exact mass
486.251858
XLogP
5.2032
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 70100.00000000 nM
1 activity record(s) imported
InChIKey
MEWMUCHHODRMAC-UHFFFAOYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(OCCNC(=O)c1ccccc1O)c1ccc(C(C)(C)C)cc1
Aliases
BDBM31264 (preferred) Isoindolinone scaffold, 59 (source_name) BDBM31264 (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:BDBM31264 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31264 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(OCCNC(=O)c1ccccc1O)c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001396/BDB001396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001396/BDB001396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001396/BDB001396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001396/BDB001396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001396/BDB001396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31264 IC50 70100 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1