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BDBM50515345

E3L058661
Internal ID: BDB058661
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058661/BDB058661.sdf
Basic Properties
Compound ID
E3L058661
Internal ID
BDB058661
Molecular formula
C24H16F2N2O4
Molecular weight
434.398000
Exact mass
434.107813
XLogP
4.8654
TPSA
83.1100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3730.00000000 nM
1 activity record(s) imported
InChIKey
WVKXEQSCENBOJL-BOPFTXTBSA-N
SMILES
CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cccc3c2C(=O)CC3)o1
Aliases
BDBM50515345 (preferred) (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-5-methyl-4-[[5-(3-oxo-1,2-dihydroinden-4-yl)furan-2-yl]methylidene]pyrazol-3-one (source_name) BDBM50515345 (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:BDBM50515345 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515345 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155558550 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(-c2cccc3c2C(=O)CC3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058661/BDB058661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058661/BDB058661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058661/BDB058661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058661/BDB058661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058661/BDB058661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515345 IC50 3730 nM Low DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1