< Back to small molecule database

BDBM50651753

E3L065395
Internal ID: BDB065395
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065395/BDB065395.sdf
Basic Properties
Compound ID
E3L065395
Internal ID
BDB065395
Molecular formula
C17H19N7O3
Molecular weight
369.385000
Exact mass
369.154937
XLogP
0.5814
TPSA
141.8100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
LLEALCABCYCHJO-UHFFFAOYSA-N
SMILES
Nc1ncn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1
Aliases
BDBM50651753 (preferred) 4-[4-[4-[(4-Amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid (source_name) BDBM50651753 (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:BDBM50651753 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651753 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065395/BDB065395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065395/BDB065395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065395/BDB065395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065395/BDB065395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065395/BDB065395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651753 IC50 720 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1