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2,3-Diphenyl-5-(piperidin-4-ylmethoxy)pyridine

E3L046560
Internal ID: BDB046560
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046560/BDB046560.sdf
Basic Properties
Compound ID
E3L046560
Internal ID
BDB046560
Molecular formula
C23H24N2O
Molecular weight
344.458000
Exact mass
344.188863
XLogP
4.7940
TPSA
34.1500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 46300.00000000 nM
1 activity record(s) imported
InChIKey
JQTVRZZEJIEHGP-UHFFFAOYSA-N
SMILES
c1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
Aliases
BDBM50142247 (preferred) 2,3-Diphenyl-5-(piperidin-4-ylmethoxy)pyridine (source_name) BDBM50142247 (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:BDBM50142247 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50142247 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID127024955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046560/BDB046560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046560/BDB046560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046560/BDB046560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046560/BDB046560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046560/BDB046560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50142247 IC50 46300 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1