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US20250073340, Example 21

E3L036057
Internal ID: BDB036057
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036057/BDB036057.sdf
Basic Properties
Compound ID
E3L036057
Internal ID
BDB036057
Molecular formula
C51H49Cl2FN6O6
Molecular weight
931.893000
Exact mass
930.307467
XLogP
7.4687
TPSA
157.9700
HBA / HBD
8 / 5
Rotatable bonds
8
Heavy atoms / rings
66 / 11
Activity summary
IC50 unknown 3.45000000 nM
1 activity record(s) imported
InChIKey
HOGCVPJHSJSMKA-MVQOGPFJSA-N
SMILES
COc1cc(C(=O)NC23CC(C#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)(C2)C3)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725174 (preferred) US20250073340, Example 21 (source_name) BDBM725174 (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:BDBM725174 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725174 Open - 10.7270/Q2223093
PubChem CID164592054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NC23CC(C#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)(C2)C3)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/BDB036057/BDB036057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036057/BDB036057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036057/BDB036057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036057/BDB036057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036057/BDB036057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725174 IC50 3.45 nM Very high DOI: 10.7270/Q2223093 1