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US20250257055, Example 12

E3L040664
Internal ID: BDB040664
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040664/BDB040664.sdf
Basic Properties
Compound ID
E3L040664
Internal ID
BDB040664
Molecular formula
C29H28F4N6O3
Molecular weight
584.574000
Exact mass
584.215902
XLogP
3.1948
TPSA
90.7800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
REJIMCLBQYAVMK-NDEPHWFRSA-N
SMILES
CN1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)N[C@]3(CCc4cc(-c5cnn(C)c5)ccc43)C2=O)(C(F)(F)F)C1
Aliases
BDBM764575 (preferred) US20250257055, Example 12 (source_name) BDBM764575 (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:BDBM764575 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764575 Open - 10.7270/Q2542TC5
PubChem CID176861973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)N[C@]3(CCc4cc(-c5cnn(C)c5)ccc43)C2=O)(C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040664/BDB040664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040664/BDB040664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040664/BDB040664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040664/BDB040664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040664/BDB040664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764575 IC50 6 nM Very high DOI: 10.7270/Q2542TC5 1