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BDBM50527570

E3L059402
Internal ID: BDB059402
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059402/BDB059402.sdf
Basic Properties
Compound ID
E3L059402
Internal ID
BDB059402
Molecular formula
C23H20F2N2O4S
Molecular weight
458.486000
Exact mass
458.111185
XLogP
4.6082
TPSA
80.6400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 18600.00000000 nM
1 activity record(s) imported
InChIKey
RCEKDEUQEASJSC-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
Aliases
BDBM50527570 (preferred) 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50527570 (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:BDBM50527570 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527570 Open - 10.1021/acs.jmedchem.9b01784 PMID: 32208600
PubChem CID139341544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059402/BDB059402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059402/BDB059402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059402/BDB059402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059402/BDB059402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059402/BDB059402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50527570 IC50 18600 nM Low DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1