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BDBM50594042

E3L062097
Internal ID: BDB062097
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062097/BDB062097.sdf
Basic Properties
Compound ID
E3L062097
Internal ID
BDB062097
Molecular formula
C24H27N3O3
Molecular weight
405.498000
Exact mass
405.205242
XLogP
4.2062
TPSA
65.5000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QYPZKRHMEFQHRI-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(OC)cc2)cc1
Aliases
BDBM50594042 (preferred) 2,3-Bis(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)pyrazine (source_name) BDBM50594042 (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:BDBM50594042 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594042 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168281809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062097/BDB062097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062097/BDB062097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062097/BDB062097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062097/BDB062097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062097/BDB062097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594042 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1