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US20250257055, Example 27

E3L040679
Internal ID: BDB040679
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040679/BDB040679.sdf
Basic Properties
Compound ID
E3L040679
Internal ID
BDB040679
Molecular formula
C31H32F5N7O4
Molecular weight
661.632000
Exact mass
661.243594
XLogP
3.2483
TPSA
123.9000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
NECOUNXTTAVFPN-HLADLETHSA-N
SMILES
CN1CC(N(Cc2ccc(F)cn2)C(=O)CN2C(=O)N[C@]3(C[C@@H](F)c4cc(-c5cnn(C(C)(C)CO)c5)ccc43)C2=O)(C(F)(F)F)C1
Aliases
BDBM764590 (preferred) US20250257055, Example 27 (source_name) BDBM764590 (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:BDBM764590 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764590 Open - 10.7270/Q2542TC5
PubChem CID176862017 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(C[C@@H](F)c4cc(-c5cnn(C(C)(C)CO)c5)ccc43)C2=O)(C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040679/BDB040679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040679/BDB040679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040679/BDB040679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040679/BDB040679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040679/BDB040679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764590 IC50 7 nM Very high DOI: 10.7270/Q2542TC5 1