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Isoindolinone scaffold, 65

E3L001402
Internal ID: BDB001402
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001402/BDB001402.sdf
Basic Properties
Compound ID
E3L001402
Internal ID
BDB001402
Molecular formula
C29H32N2O3
Molecular weight
456.586000
Exact mass
456.241293
XLogP
4.9939
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 14400.00000000 nM
1 activity record(s) imported
InChIKey
BTICYABAFSUXAA-UHFFFAOYSA-N
SMILES
CC(=O)NCCN1C(=O)c2ccccc2C1(OCc1ccc(C(C)(C)C)cc1)c1ccccc1
Aliases
BDBM31270 (preferred) Isoindolinone scaffold, 65 (source_name) BDBM31270 (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:BDBM31270 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31270 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCN1C(=O)c2ccccc2C1(OCc1ccc(C(C)(C)C)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001402/BDB001402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001402/BDB001402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001402/BDB001402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001402/BDB001402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001402/BDB001402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31270 IC50 14400 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1