< Back to small molecule database

5,6-Bis-(4-bromophenyl)-pyrazine-2-carboxylic acid

E3L062092
Internal ID: BDB062092
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062092/BDB062092.sdf
Basic Properties
Compound ID
E3L062092
Internal ID
BDB062092
Molecular formula
C17H10Br2N2O2
Molecular weight
434.087000
Exact mass
431.910902
XLogP
5.0338
TPSA
63.0800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TWOJMHLGDGWJPJ-UHFFFAOYSA-N
SMILES
O=C(O)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
Aliases
BDBM50594037 (preferred) 5,6-Bis-(4-bromophenyl)-pyrazine-2-carboxylic acid (source_name) BDBM50594037 (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:BDBM50594037 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594037 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID69051372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062092/BDB062092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062092/BDB062092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062092/BDB062092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062092/BDB062092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062092/BDB062092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594037 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1