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US20250073340, Example 56

E3L036084
Internal ID: BDB036084
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036084/BDB036084.sdf
Basic Properties
Compound ID
E3L036084
Internal ID
BDB036084
Molecular formula
C53H52ClF4N7O6
Molecular weight
994.487000
Exact mass
993.360373
XLogP
7.8189
TPSA
162.0700
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
71 / 10
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
ATUTWMIBPYSOCC-QEJSDOCLSA-N
SMILES
COc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C(F)(F)F)ncc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725201 (preferred) US20250073340, Example 56 (source_name) BDBM725201 (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:BDBM725201 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725201 Open - 10.7270/Q2223093
PubChem CID164591834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C(F)(F)F)ncc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036084/BDB036084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036084/BDB036084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036084/BDB036084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036084/BDB036084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036084/BDB036084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725201 IC50 23 nM High DOI: 10.7270/Q2223093 1