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BDBM50651739

E3L065381
Internal ID: BDB065381
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065381/BDB065381.sdf
Basic Properties
Compound ID
E3L065381
Internal ID
BDB065381
Molecular formula
C20H22N8O2
Molecular weight
406.450000
Exact mass
406.186572
XLogP
1.8578
TPSA
126.6300
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1630.00000000 nM
1 activity record(s) imported
InChIKey
JJLXPCAQYYLAIH-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CCCCn2cc(Cn3cnc4c(N)ncnc43)nn2)cc1
Aliases
BDBM50651739 (preferred) Methyl 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoate (source_name) BDBM50651739 (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:BDBM50651739 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651739 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CCCCn2cc(Cn3cnc4c(N)ncnc43)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065381/BDB065381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065381/BDB065381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065381/BDB065381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065381/BDB065381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065381/BDB065381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651739 IC50 1630 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1