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BDBM50594041

E3L062096
Internal ID: BDB062096
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062096/BDB062096.sdf
Basic Properties
Compound ID
E3L062096
Internal ID
BDB062096
Molecular formula
C22H21Br2N3O
Molecular weight
503.238000
Exact mass
501.005136
XLogP
5.7140
TPSA
47.0400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9900.00000000 nM
1 activity record(s) imported
InChIKey
HWNOJJMKTZQJJR-UHFFFAOYSA-N
SMILES
Brc1cccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(Br)c2)c1
Aliases
BDBM50594041 (preferred) 2,3-Bis(3-bromophenyl)-5-(piperidin-4-ylmethoxy)pyrazine (source_name) BDBM50594041 (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:BDBM50594041 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594041 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168271844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(Br)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062096/BDB062096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062096/BDB062096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062096/BDB062096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062096/BDB062096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062096/BDB062096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594041 IC50 9900 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1