< Back to small molecule database

BDBM50651744

E3L065386
Internal ID: BDB065386
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065386/BDB065386.sdf
Basic Properties
Compound ID
E3L065386
Internal ID
BDB065386
Molecular formula
C26H28N6O3
Molecular weight
472.549000
Exact mass
472.222289
XLogP
3.2502
TPSA
117.9200
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
PENXWRKKQFOSAZ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4cc(C)c(N)nc4=O)cc3)nn2)cc1
Aliases
BDBM50651744 (preferred) Methyl 4-[4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate (source_name) BDBM50651744 (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:BDBM50651744 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651744 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4cc(C)c(N)nc4=O)cc3)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065386/BDB065386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065386/BDB065386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065386/BDB065386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065386/BDB065386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065386/BDB065386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651744 IC50 240 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1