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BDBM534734

E3L023419
Internal ID: BDB023419
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023419/BDB023419.sdf
Basic Properties
Compound ID
E3L023419
Internal ID
BDB023419
Molecular formula
C20H20N4OS
Molecular weight
364.474000
Exact mass
364.135782
XLogP
4.2977
TPSA
80.0400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 1690.00000000 nM
1 activity record(s) imported
InChIKey
BRKLLMNLKODRDS-MDZDMXLPSA-N
SMILES
Cc1csc(NCc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)n1
Aliases
BDBM534734 (preferred) (E)-N-(2-aminophenyl)-3-[3-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]phenyl]prop-2-enamide (source_name) BDBM534734 (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:BDBM534734 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534734 Open - 10.7270/Q232003K
PubChem CID139368372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(NCc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023419/BDB023419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023419/BDB023419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023419/BDB023419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023419/BDB023419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023419/BDB023419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534734 IC50 1690 nM Low DOI: 10.7270/Q232003K 1