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BDBM50515368

E3L058684
Internal ID: BDB058684
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058684/BDB058684.sdf
Basic Properties
Compound ID
E3L058684
Internal ID
BDB058684
Molecular formula
C25H18N2O5
Molecular weight
426.428000
Exact mass
426.121572
XLogP
4.5798
TPSA
100.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
WHYQTFFTGCKZHP-MOSHPQCFSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cccc3c2C(=O)CC3)o1
Aliases
BDBM50515368 (preferred) 4-[(4Z)-3-methyl-5-oxo-4-[[5-(3-oxo-1,2-dihydroinden-4-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid (source_name) BDBM50515368 (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:BDBM50515368 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515368 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155537172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cccc3c2C(=O)CC3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058684/BDB058684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058684/BDB058684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058684/BDB058684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058684/BDB058684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058684/BDB058684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515368 IC50 580 nM Moderate DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1