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BDBM50651723

E3L065365
Internal ID: BDB065365
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065365/BDB065365.sdf
Basic Properties
Compound ID
E3L065365
Internal ID
BDB065365
Molecular formula
C16H22N8O2
Molecular weight
358.406000
Exact mass
358.186572
XLogP
1.1718
TPSA
126.6300
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
VQGNVOWVVGWARB-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1
Aliases
BDBM50651723 (preferred) Ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate (source_name) BDBM50651723 (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:BDBM50651723 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651723 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID141482854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065365/BDB065365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065365/BDB065365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065365/BDB065365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065365/BDB065365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065365/BDB065365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651723 IC50 1400 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1