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BDBM50527587

E3L059416
Internal ID: BDB059416
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059416/BDB059416.sdf
Basic Properties
Compound ID
E3L059416
Internal ID
BDB059416
Molecular formula
C20H15F2N3O4S
Molecular weight
431.420000
Exact mass
431.075133
XLogP
3.4720
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 33000.00000000 nM
1 activity record(s) imported
InChIKey
QTKXRTXDKCFCNC-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(S(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
Aliases
BDBM50527587 (preferred) 6-[2-(2,4-difluorophenoxy)-5-methylsulfonyl-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50527587 (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:BDBM50527587 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527587 Open - 10.1021/acs.jmedchem.9b01784 PMID: 32208600
PubChem CID139341584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(S(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059416/BDB059416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059416/BDB059416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059416/BDB059416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059416/BDB059416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059416/BDB059416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50527587 IC50 >33000 nM Low DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1