< Back to small molecule database

BDBM50515357

E3L058673
Internal ID: BDB058673
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058673/BDB058673.sdf
Basic Properties
Compound ID
E3L058673
Internal ID
BDB058673
Molecular formula
C22H13F5N2O4
Molecular weight
464.346000
Exact mass
464.079548
XLogP
5.6351
TPSA
75.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AFRQRFQUCYWYQT-GDNBJRDFSA-N
SMILES
CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1
Aliases
BDBM50515357 (preferred) (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-5-methyl-4-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]pyrazol-3-one (source_name) BDBM50515357 (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:BDBM50515357 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515357 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155566805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058673/BDB058673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058673/BDB058673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058673/BDB058673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058673/BDB058673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058673/BDB058673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515357 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1