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US20250257055, Example 1

E3L040653
Internal ID: BDB040653
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040653/BDB040653.sdf
Basic Properties
Compound ID
E3L040653
Internal ID
BDB040653
Molecular formula
C33H32F4N6O5
Molecular weight
668.648000
Exact mass
668.237031
XLogP
2.9981
TPSA
109.2400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
48 / 8
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
ACMLFDGZWOXKDL-YTTGMZPUSA-N
SMILES
O=C1N[C@]2(CCc3cc(-c4cnn(C5CN(C6COC6)C5)c4)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1(C(F)(F)F)COC1
Aliases
BDBM764564 (preferred) US20250257055, Example 1 (source_name) BDBM764564 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM764564 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764564 Open - 10.7270/Q2542TC5
PubChem CID176861994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@]2(CCc3cc(-c4cnn(C5CN(C6COC6)C5)c4)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1(C(F)(F)F)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040653/BDB040653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040653/BDB040653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040653/BDB040653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040653/BDB040653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040653/BDB040653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764564 IC50 16 nM High DOI: 10.7270/Q2542TC5 1