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Isoindolinone scaffold, 18

E3L001364
Internal ID: BDB001364
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001364/BDB001364.sdf
Basic Properties
Compound ID
E3L001364
Internal ID
BDB001364
Molecular formula
C30H28N2O3
Molecular weight
464.565000
Exact mass
464.209993
XLogP
4.8755
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 70000.00000000 nM
1 activity record(s) imported
InChIKey
HKMINAQPDPJDOG-UHFFFAOYSA-N
SMILES
COc1ccc(C(O)CNC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
Aliases
BDBM31232 (preferred) Isoindolinone scaffold, 18 (source_name) BDBM31232 (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:BDBM31232 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31232 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID44176163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(O)CNC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001364/BDB001364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001364/BDB001364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001364/BDB001364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001364/BDB001364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001364/BDB001364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31232 IC50 70000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1