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BDBM50594039

E3L062094
Internal ID: BDB062094
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062094/BDB062094.sdf
Basic Properties
Compound ID
E3L062094
Internal ID
BDB062094
Molecular formula
C22H19Br2F2N3O
Molecular weight
539.218000
Exact mass
536.986293
XLogP
5.9922
TPSA
47.0400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 11800.00000000 nM
1 activity record(s) imported
InChIKey
BNBIWOOGIBMRBD-UHFFFAOYSA-N
SMILES
Fc1cc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)c(F)c2)ccc1Br
Aliases
BDBM50594039 (preferred) 2,3-Bis(4-bromo-3-fluorophenyl)-5-(piperidin-4-ylmethoxy)pyrazine (source_name) BDBM50594039 (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:BDBM50594039 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594039 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168294948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)c(F)c2)ccc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062094/BDB062094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062094/BDB062094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062094/BDB062094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062094/BDB062094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062094/BDB062094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594039 IC50 11800 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1