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US20250073340, Example 8

E3L036045
Internal ID: BDB036045
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036045/BDB036045.sdf
Basic Properties
Compound ID
E3L036045
Internal ID
BDB036045
Molecular formula
C32H35Cl2FN4O3
Molecular weight
613.561000
Exact mass
612.207025
XLogP
6.4925
TPSA
105.4800
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.77000000 nM
1 activity record(s) imported
InChIKey
WBJKKMNFNMNHSH-BSKGKCTDSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@]1(C)N[C@H](CC(C)(C)C)[C@]2(CNc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
Aliases
BDBM725162 (preferred) US20250073340, Example 8 (source_name) BDBM725162 (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:BDBM725162 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725162 Open - 10.7270/Q2223093
PubChem CID164591798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@]1(C)N[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/BDB036045/BDB036045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036045/BDB036045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036045/BDB036045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036045/BDB036045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036045/BDB036045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725162 IC50 0.77 nM Very high DOI: 10.7270/Q2223093 1