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BDBM534716

E3L023414
Internal ID: BDB023414
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023414/BDB023414.sdf
Basic Properties
Compound ID
E3L023414
Internal ID
BDB023414
Molecular formula
C27H28N4O
Molecular weight
424.548000
Exact mass
424.226312
XLogP
5.0427
TPSA
82.9400
HBA / HBD
3 / 4
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
JMWYKSBUYHGDSC-BUHFOSPRSA-N
SMILES
Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)Nc2ccccc2N)c1
Aliases
BDBM534716 (preferred) (E)-N-(2-aminophenyl)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (source_name) BDBM534716 (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:BDBM534716 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534716 Open - 10.7270/Q232003K
PubChem CID139368356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)Nc2ccccc2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023414/BDB023414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023414/BDB023414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023414/BDB023414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023414/BDB023414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023414/BDB023414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534716 IC50 270 nM Moderate DOI: 10.7270/Q232003K 1