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BDBM534671

E3L023411
Internal ID: BDB023411
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023411/BDB023411.sdf
Basic Properties
Compound ID
E3L023411
Internal ID
BDB023411
Molecular formula
C25H25N3O2
Molecular weight
399.494000
Exact mass
399.194677
XLogP
5.0740
TPSA
76.3800
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
OIEXHMFUKSTJNG-SDNWHVSQSA-N
SMILES
Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2cccc(OC3CC3)c2)c1
Aliases
BDBM534671 (preferred) (E)-N-(2-aminophenyl)-3-[3-[(3-cyclopropyloxyanilino)methyl]phenyl]prop-2-enamide (source_name) BDBM534671 (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:BDBM534671 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534671 Open - 10.7270/Q232003K
PubChem CID139368323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2cccc(OC3CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023411/BDB023411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023411/BDB023411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023411/BDB023411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023411/BDB023411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023411/BDB023411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534671 IC50 1600 nM Low DOI: 10.7270/Q232003K 1