< Back to small molecule database

BDBM50651712

E3L065354
Internal ID: BDB065354
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065354/BDB065354.sdf
Basic Properties
Compound ID
E3L065354
Internal ID
BDB065354
Molecular formula
C21H26N6O3
Molecular weight
410.478000
Exact mass
410.206639
XLogP
2.2558
TPSA
117.9200
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
NCJRHQGUPXRGPU-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCn1cc(-c2ccc(Cn3ccc(N)nc3=O)cc2)nn1
Aliases
BDBM50651712 (preferred) Ethyl 6-[4-[4-[(4-amino-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]hexanoate (source_name) BDBM50651712 (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:BDBM50651712 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651712 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID141482809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCn1cc(-c2ccc(Cn3ccc(N)nc3=O)cc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065354/BDB065354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065354/BDB065354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065354/BDB065354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065354/BDB065354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065354/BDB065354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651712 IC50 600 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1