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US20250073340, Example 26

E3L036062
Internal ID: BDB036062
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036062/BDB036062.sdf
Basic Properties
Compound ID
E3L036062
Internal ID
BDB036062
Molecular formula
C53H55Cl2FN6O5
Molecular weight
945.964000
Exact mass
944.359502
XLogP
8.6687
TPSA
132.1100
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
67 / 10
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
MTJRYKKDHIGCTE-DSLJZEAASA-N
SMILES
COc1cc(N2CCC([C@@H]3C[C@H]3C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725179 (preferred) US20250073340, Example 26 (source_name) BDBM725179 (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:BDBM725179 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725179 Open - 10.7270/Q2223093
PubChem CID164591760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC([C@@H]3C[C@H]3C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036062/BDB036062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036062/BDB036062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036062/BDB036062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036062/BDB036062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036062/BDB036062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725179 IC50 47 nM High DOI: 10.7270/Q2223093 1