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US20250257055, Example 3

E3L040655
Internal ID: BDB040655
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040655/BDB040655.sdf
Basic Properties
Compound ID
E3L040655
Internal ID
BDB040655
Molecular formula
C33H31F5N6O5
Molecular weight
686.638000
Exact mass
686.227609
XLogP
3.4662
TPSA
109.2400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
49 / 8
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
MRECOMFGRKBNFR-ZUKKLESISA-N
SMILES
O=C1N[C@]2(C[C@@H](F)c3cc(-c4cnn(C5CN(C6COC6)C5)c4)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1(C(F)(F)F)COC1
Aliases
BDBM764566 (preferred) US20250257055, Example 3 (source_name) BDBM764566 (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:BDBM764566 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764566 Open - 10.7270/Q2542TC5
PubChem CID176862012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@]2(C[C@@H](F)c3cc(-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/BDB040655/BDB040655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040655/BDB040655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040655/BDB040655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040655/BDB040655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040655/BDB040655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764566 IC50 0.6 nM Very high DOI: 10.7270/Q2542TC5 1