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BDBM50567477

E3L060731
Internal ID: BDB060731
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060731/BDB060731.sdf
Basic Properties
Compound ID
E3L060731
Internal ID
BDB060731
Molecular formula
C24H27N3O3
Molecular weight
405.498000
Exact mass
405.205242
XLogP
3.1736
TPSA
87.5000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
CXZZWTRYHPVACP-UHFFFAOYSA-N
SMILES
OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CO)cc2)cc1
Aliases
BDBM50567477 (preferred) [4-[3-[4-(Hydroxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanol (source_name) BDBM50567477 (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:BDBM50567477 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567477 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID164612234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CO)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060731/BDB060731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060731/BDB060731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060731/BDB060731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060731/BDB060731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060731/BDB060731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50567477 IC50 10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1