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US20250073340, Example 42

E3L036076
Internal ID: BDB036076
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036076/BDB036076.sdf
Basic Properties
Compound ID
E3L036076
Internal ID
BDB036076
Molecular formula
C54H55Cl2FN6O6
Molecular weight
973.974000
Exact mass
972.354417
XLogP
8.4486
TPSA
149.1800
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
69 / 10
Activity summary
IC50 unknown 4.51000000 nM
1 activity record(s) imported
InChIKey
PSDVCWAVZUVVAE-SOHRZNMCSA-N
SMILES
COc1cc(C(=O)N2CCC3(CC2)CC(C#Cc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725193 (preferred) US20250073340, Example 42 (source_name) BDBM725193 (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:BDBM725193 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725193 Open - 10.7270/Q2223093
PubChem CID164592000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCC3(CC2)CC(C#Cc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)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/BDB036076/BDB036076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036076/BDB036076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036076/BDB036076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036076/BDB036076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036076/BDB036076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725193 IC50 4.51 nM Very high DOI: 10.7270/Q2223093 1