< Back to small molecule database

BDBM50651736

E3L065378
Internal ID: BDB065378
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065378/BDB065378.sdf
Basic Properties
Compound ID
E3L065378
Internal ID
BDB065378
Molecular formula
C18H21N7O3
Molecular weight
383.412000
Exact mass
383.170588
XLogP
0.6698
TPSA
130.8100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1250.00000000 nM
1 activity record(s) imported
InChIKey
PAUOFHFMIBJFQZ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CCCCn2cc(Cn3cnc(N)nc3=O)nn2)cc1
Aliases
BDBM50651736 (preferred) Methyl 4-[4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butyl]benzoate (source_name) BDBM50651736 (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:BDBM50651736 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651736 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CCCCn2cc(Cn3cnc(N)nc3=O)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065378/BDB065378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065378/BDB065378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065378/BDB065378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065378/BDB065378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065378/BDB065378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651736 IC50 1250 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1