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BDBM50651721

E3L065363
Internal ID: BDB065363
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065363/BDB065363.sdf
Basic Properties
Compound ID
E3L065363
Internal ID
BDB065363
Molecular formula
C14H21N7O3
Molecular weight
335.368000
Exact mass
335.170588
XLogP
-0.0162
TPSA
130.8100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
WRFPHCVOMSYUJA-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCn1cc(Cn2cnc(N)nc2=O)nn1
Aliases
BDBM50651721 (preferred) Ethyl 6-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]hexanoate (source_name) BDBM50651721 (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:BDBM50651721 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651721 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCn1cc(Cn2cnc(N)nc2=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065363/BDB065363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065363/BDB065363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065363/BDB065363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065363/BDB065363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065363/BDB065363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651721 IC50 480 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1