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US20250073340, Example 14

E3L036050
Internal ID: BDB036050
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036050/BDB036050.sdf
Basic Properties
Compound ID
E3L036050
Internal ID
BDB036050
Molecular formula
C32H33Cl2FN4O3
Molecular weight
611.545000
Exact mass
610.191374
XLogP
5.8807
TPSA
96.6900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 114.00000000 nM
1 activity record(s) imported
InChIKey
IQUGDBQAOOBUAJ-ULWUHOHFSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)N2CCOc3cc(C(N)=O)ccc32)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(Cl)ccc12
Aliases
BDBM725167 (preferred) US20250073340, Example 14 (source_name) BDBM725167 (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:BDBM725167 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725167 Open - 10.7270/Q2223093
PubChem CID164591852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)N2CCOc3cc(C(N)=O)ccc32)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036050/BDB036050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036050/BDB036050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036050/BDB036050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036050/BDB036050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036050/BDB036050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725167 IC50 114 nM Moderate DOI: 10.7270/Q2223093 1