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BDBM50140251

E3L046554
Internal ID: BDB046554
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046554/BDB046554.sdf
Basic Properties
Compound ID
E3L046554
Internal ID
BDB046554
Molecular formula
C25H28N2O2
Molecular weight
388.511000
Exact mass
388.215078
XLogP
4.5947
TPSA
54.3800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 62600.00000000 nM
1 activity record(s) imported
InChIKey
XMDKHHYDZUATHI-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CO)cc2)cc1
Aliases
BDBM50140251 (preferred) [4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methanol (source_name) BDBM50140251 (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:BDBM50140251 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50140251 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID127026390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CO)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046554/BDB046554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046554/BDB046554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046554/BDB046554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046554/BDB046554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046554/BDB046554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50140251 IC50 62600 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1