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BDBM50637564

E3L064697
Internal ID: BDB064697
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064697/BDB064697.sdf
Basic Properties
Compound ID
E3L064697
Internal ID
BDB064697
Molecular formula
C27H21Br2NO2
Molecular weight
551.278000
Exact mass
548.993903
XLogP
6.3326
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
WRXXAJNPAFQONC-QAOSGDJLSA-N
SMILES
O=C1/C(=C/c2ccccc2Br)CN(C(=O)Cc2ccccc2)C/C1=C\c1ccccc1Br
Aliases
BDBM50637564 (preferred) (3E,5E)-3,5-bis[(2-bromophenyl)methylidene]-1-(2-phenylacetyl)piperidin-4-one (source_name) BDBM50637564 (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:BDBM50637564 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637564 Open - 10.7270/Q2GH9PJ0 PMID: 38359536
PubChem CID177375393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1/C(=C/c2ccccc2Br)CN(C(=O)Cc2ccccc2)C/C1=C\c1ccccc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064697/BDB064697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064697/BDB064697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064697/BDB064697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064697/BDB064697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064697/BDB064697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50637564 IC50 450 nM Moderate DOI: 10.7270/Q2GH9PJ0
PMID: 38359536 		1