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US20250257055, Example 22

E3L040674
Internal ID: BDB040674
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040674/BDB040674.sdf
Basic Properties
Compound ID
E3L040674
Internal ID
BDB040674
Molecular formula
C33H33F5N6O5
Molecular weight
688.654000
Exact mass
688.243259
XLogP
3.5413
TPSA
109.2400
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
49 / 7
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
UCNFUINEYOUUSJ-DICHSLLOSA-N
SMILES
CN(C)C1(Cn2cc(-c3ccc4c(c3)[C@H](F)C[C@]43NC(=O)N(CC(=O)N(Cc4ccc(F)cc4)C4(C(F)(F)F)COC4)C3=O)cn2)COC1
Aliases
BDBM764585 (preferred) US20250257055, Example 22 (source_name) BDBM764585 (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:BDBM764585 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764585 Open - 10.7270/Q2542TC5
PubChem CID176861996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1(Cn2cc(-c3ccc4c(c3)[C@H](F)C[C@]43NC(=O)N(CC(=O)N(Cc4ccc(F)cc4)C4(C(F)(F)F)COC4)C3=O)cn2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040674/BDB040674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040674/BDB040674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040674/BDB040674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040674/BDB040674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040674/BDB040674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764585 IC50 11 nM High DOI: 10.7270/Q2542TC5 1