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BDBM111530

E3L004456
Internal ID: BDB004456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004456/BDB004456.sdf
Basic Properties
Compound ID
E3L004456
Internal ID
BDB004456
Molecular formula
C25H23ClN2O4
Molecular weight
450.922000
Exact mass
450.134635
XLogP
5.3951
TPSA
83.6800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 837.00000000 nM
1 activity record(s) imported
InChIKey
SOIXWRKFMCXOJY-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(O)c1ccc(Cl)cc1
Aliases
BDBM111530 (preferred) 6-Tert-butyl-3-(4-chlorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (source_name) BDBM111530 (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:BDBM111530 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111530 Open - 10.7270/Q27D2STZ
PubChem CID58433790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004456/BDB004456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004456/BDB004456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004456/BDB004456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004456/BDB004456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004456/BDB004456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111530 IC50 837 nM Moderate DOI: 10.7270/Q27D2STZ 1