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BDBM50594045

E3L062100
Internal ID: BDB062100
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062100/BDB062100.sdf
Basic Properties
Compound ID
E3L062100
Internal ID
BDB062100
Molecular formula
C32H29N5O
Molecular weight
499.618000
Exact mass
499.237211
XLogP
6.3130
TPSA
72.8200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZAWOLMHUGKUWAC-UHFFFAOYSA-N
SMILES
c1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccccn4)cc3)cc2)nc1
Aliases
BDBM50594045 (preferred) 5-(Piperidin-4-ylmethoxy)-2,3-bis(4-pyridin-2-ylphenyl)pyrazine (source_name) BDBM50594045 (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:BDBM50594045 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594045 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168279721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccccn4)cc3)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062100/BDB062100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062100/BDB062100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062100/BDB062100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062100/BDB062100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062100/BDB062100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594045 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1