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Isoindolinone scaffold, 50

E3L001391
Internal ID: BDB001391
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001391/BDB001391.sdf
Basic Properties
Compound ID
E3L001391
Internal ID
BDB001391
Molecular formula
C30H28N4O7
Molecular weight
556.575000
Exact mass
556.195799
XLogP
3.9633
TPSA
137.0300
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 275000.00000000 nM
1 activity record(s) imported
InChIKey
JUXQVALHKFYTBT-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1
Aliases
BDBM31259 (preferred) Isoindolinone scaffold, 50 (source_name) BDBM31259 (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:BDBM31259 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31259 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001391/BDB001391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001391/BDB001391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001391/BDB001391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001391/BDB001391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001391/BDB001391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31259 IC50 275000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1