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Isoindolinone scaffold, 17

E3L001363
Internal ID: BDB001363
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001363/BDB001363.sdf
Basic Properties
Compound ID
E3L001363
Internal ID
BDB001363
Molecular formula
C28H30N2O2
Molecular weight
426.560000
Exact mass
426.230728
XLogP
5.4810
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 66000.00000000 nM
1 activity record(s) imported
InChIKey
MEIUKHKAHGJIIJ-UHFFFAOYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(NC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
Aliases
BDBM31231 (preferred) Isoindolinone scaffold, 17 (source_name) BDBM31231 (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:BDBM31231 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31231 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(NC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001363/BDB001363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001363/BDB001363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001363/BDB001363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001363/BDB001363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001363/BDB001363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31231 IC50 66000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1