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US20250073340, Example 38

E3L036074
Internal ID: BDB036074
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036074/BDB036074.sdf
Basic Properties
Compound ID
E3L036074
Internal ID
BDB036074
Molecular formula
C53H55Cl2FN6O6
Molecular weight
961.963000
Exact mass
960.354417
XLogP
8.5911
TPSA
149.1800
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
68 / 9
Activity summary
IC50 unknown 3.82000000 nM
1 activity record(s) imported
InChIKey
IXYOOVPYBMKDJC-NJCIWUJVSA-N
SMILES
COc1cc(C(=O)N2CCCC[C@H]2CCC#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725191 (preferred) US20250073340, Example 38 (source_name) BDBM725191 (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:BDBM725191 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725191 Open - 10.7270/Q2223093
PubChem CID164592135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCCC[C@H]2CCC#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)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/BDB036074/BDB036074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036074/BDB036074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036074/BDB036074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036074/BDB036074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036074/BDB036074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725191 IC50 3.82 nM Very high DOI: 10.7270/Q2223093 1