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BDBM50527585

E3L059414
Internal ID: BDB059414
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059414/BDB059414.sdf
Basic Properties
Compound ID
E3L059414
Internal ID
BDB059414
Molecular formula
C22H18F2N2O4S
Molecular weight
444.459000
Exact mass
444.095534
XLogP
4.2181
TPSA
80.6400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 16500.00000000 nM
1 activity record(s) imported
InChIKey
RFSNQXYCUJDZMH-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
Aliases
BDBM50527585 (preferred) 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50527585 (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:BDBM50527585 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527585 Open - 10.1021/acs.jmedchem.9b01784 PMID: 32208600
PubChem CID139341541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059414/BDB059414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059414/BDB059414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059414/BDB059414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059414/BDB059414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059414/BDB059414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50527585 IC50 16500 nM Low DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1