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BDBM50651756

E3L065398
Internal ID: BDB065398
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065398/BDB065398.sdf
Basic Properties
Compound ID
E3L065398
Internal ID
BDB065398
Molecular formula
C19H20N8O2
Molecular weight
392.423000
Exact mass
392.170922
XLogP
1.7694
TPSA
137.6300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
MZFOHJPLJMRSRQ-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1
Aliases
BDBM50651756 (preferred) 4-[4-[4-[(6-Aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid (source_name) BDBM50651756 (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:BDBM50651756 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651756 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065398/BDB065398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065398/BDB065398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065398/BDB065398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065398/BDB065398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065398/BDB065398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651756 IC50 1450 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1