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Isoindolinone scaffold, 39

E3L001382
Internal ID: BDB001382
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001382/BDB001382.sdf
Basic Properties
Compound ID
E3L001382
Internal ID
BDB001382
Molecular formula
C29H24N2O4
Molecular weight
464.521000
Exact mass
464.173607
XLogP
5.9771
TPSA
72.6800
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 232000.00000000 nM
1 activity record(s) imported
InChIKey
ALSIMOQTEVUCJZ-UHFFFAOYSA-N
SMILES
Cc1ccc([N+](=O)[O-])c(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1
Aliases
BDBM31250 (preferred) Isoindolinone scaffold, 39 (source_name) BDBM31250 (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:BDBM31250 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31250 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([N+](=O)[O-])c(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001382/BDB001382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001382/BDB001382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001382/BDB001382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001382/BDB001382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001382/BDB001382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31250 IC50 232000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1