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US20250073340, Example 12

E3L036049
Internal ID: BDB036049
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036049/BDB036049.sdf
Basic Properties
Compound ID
E3L036049
Internal ID
BDB036049
Molecular formula
C31H32ClF4N5O3
Molecular weight
634.074000
Exact mass
633.212980
XLogP
5.8628
TPSA
118.3700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
IQIZIUSEZUPIDM-AGSHNOCLSA-N
SMILES
COc1cc(C(N)=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
BDBM725166 (preferred) US20250073340, Example 12 (source_name) BDBM725166 (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:BDBM725166 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725166 Open - 10.7270/Q2223093
PubChem CID164591815 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@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/BDB036049/BDB036049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036049/BDB036049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036049/BDB036049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036049/BDB036049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036049/BDB036049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725166 IC50 103 nM Moderate DOI: 10.7270/Q2223093 1