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US20250257055, Example 21

E3L040673
Internal ID: BDB040673
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040673/BDB040673.sdf
Basic Properties
Compound ID
E3L040673
Internal ID
BDB040673
Molecular formula
C28H27F4N7O3
Molecular weight
585.562000
Exact mass
585.211151
XLogP
2.5898
TPSA
103.6700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
PGCBJOXPRLCONN-MHZLTWQESA-N
SMILES
CN1CC(N(Cc2ccc(F)cn2)C(=O)CN2C(=O)N[C@]3(CCc4cc(-c5cnn(C)c5)ccc43)C2=O)(C(F)(F)F)C1
Aliases
BDBM764584 (preferred) US20250257055, Example 21 (source_name) BDBM764584 (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:BDBM764584 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764584 Open - 10.7270/Q2542TC5
PubChem CID176862013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(N(Cc2ccc(F)cn2)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/BDB040673/BDB040673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040673/BDB040673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040673/BDB040673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040673/BDB040673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040673/BDB040673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764584 IC50 52 nM High DOI: 10.7270/Q2542TC5 1