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Isoindolinone scaffold, 64

E3L001401
Internal ID: BDB001401
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001401/BDB001401.sdf
Basic Properties
Compound ID
E3L001401
Internal ID
BDB001401
Molecular formula
C31H37N3O8Si
Molecular weight
607.736000
Exact mass
607.234992
XLogP
6.7862
TPSA
134.2800
HBA / HBD
8 / 0
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 103000.00000000 nM
1 activity record(s) imported
InChIKey
JFQSWXHKGFHDGF-UHFFFAOYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)c1ccc(OCOCC[Si](C)(C)C)cc1
Aliases
BDBM31269 (preferred) Isoindolinone scaffold, 64 (source_name) BDBM31269 (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:BDBM31269 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31269 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID44176167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)c1ccc(OCOCC[Si](C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001401/BDB001401.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001401/BDB001401.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001401/BDB001401.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001401/BDB001401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001401/BDB001401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31269 IC50 103000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1