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Isoindolinone scaffold, 47

E3L001388
Internal ID: BDB001388
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001388/BDB001388.sdf
Basic Properties
Compound ID
E3L001388
Internal ID
BDB001388
Molecular formula
C28H25NO5
Molecular weight
455.510000
Exact mass
455.173273
XLogP
4.8955
TPSA
72.1400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 181000.00000000 nM
1 activity record(s) imported
InChIKey
PJTZJMPUXKOJIO-QODXOHEASA-N
SMILES
COc1ccc([C@@H](O)COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccco2)cc1
Aliases
BDBM31256 (preferred) Isoindolinone scaffold, 47 (source_name) BDBM31256 (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:BDBM31256 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31256 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID44176166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H](O)COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001388/BDB001388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001388/BDB001388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001388/BDB001388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001388/BDB001388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001388/BDB001388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31256 IC50 181000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1