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BDBM50515360

E3L058676
Internal ID: BDB058676
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058676/BDB058676.sdf
Basic Properties
Compound ID
E3L058676
Internal ID
BDB058676
Molecular formula
C23H17N3O6
Molecular weight
431.404000
Exact mass
431.111735
XLogP
4.7155
TPSA
146.4700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 7130.00000000 nM
1 activity record(s) imported
InChIKey
IBKQTWFTUAMVHM-LFIBNONCSA-N
SMILES
Cc1cc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C(=O)O)cc3)o2)c([N+](=O)[O-])cc1C
Aliases
BDBM50515360 (preferred) 4-[[(E)-2-cyano-3-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (source_name) BDBM50515360 (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:BDBM50515360 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515360 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155527488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C(=O)O)cc3)o2)c([N+](=O)[O-])cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058676/BDB058676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058676/BDB058676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058676/BDB058676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058676/BDB058676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058676/BDB058676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515360 IC50 7130 nM Low DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1