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Isoindolinone scaffold, 24

E3L001369
Internal ID: BDB001369
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001369/BDB001369.sdf
Basic Properties
Compound ID
E3L001369
Internal ID
BDB001369
Molecular formula
C28H23NO3
Molecular weight
421.496000
Exact mass
421.167794
XLogP
5.4661
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 79000.00000000 nM
1 activity record(s) imported
InChIKey
WMRLUQXKAAFQLC-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCc2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1
Aliases
BDBM31237 (preferred) Isoindolinone scaffold, 24 (source_name) BDBM31237 (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:BDBM31237 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31237 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCc2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001369/BDB001369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001369/BDB001369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001369/BDB001369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001369/BDB001369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001369/BDB001369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31237 IC50 79000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1