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BDBM50594032

E3L062087
Internal ID: BDB062087
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062087/BDB062087.sdf
Basic Properties
Compound ID
E3L062087
Internal ID
BDB062087
Molecular formula
C21H21Br2N3O
Molecular weight
491.227000
Exact mass
489.005136
XLogP
5.6661
TPSA
38.2500
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZYHMLJPRTXITLX-UHFFFAOYSA-N
SMILES
CN(C)CCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
Aliases
BDBM50594032 (preferred) 3-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxy-N,N-dimethylpropan-1-amine (source_name) BDBM50594032 (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:BDBM50594032 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594032 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168271326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062087/BDB062087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062087/BDB062087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062087/BDB062087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062087/BDB062087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062087/BDB062087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594032 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1