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3-[5,6-Bis(4-bromophenyl)pyrazin-2-yl]oxypropan-1-amine

E3L062086
Internal ID: BDB062086
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062086/BDB062086.sdf
Basic Properties
Compound ID
E3L062086
Internal ID
BDB062086
Molecular formula
C19H17Br2N3O
Molecular weight
463.173000
Exact mass
460.973836
XLogP
5.0632
TPSA
61.0300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YJQXVWOPNMVOIL-UHFFFAOYSA-N
SMILES
NCCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
Aliases
BDBM50594031 (preferred) 3-[5,6-Bis(4-bromophenyl)pyrazin-2-yl]oxypropan-1-amine (source_name) BDBM50594031 (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:BDBM50594031 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594031 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168276118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062086/BDB062086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062086/BDB062086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062086/BDB062086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062086/BDB062086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062086/BDB062086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594031 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1