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BDBM50651716

E3L065358
Internal ID: BDB065358
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065358/BDB065358.sdf
Basic Properties
Compound ID
E3L065358
Internal ID
BDB065358
Molecular formula
C23H28N8O2
Molecular weight
448.531000
Exact mass
448.233522
XLogP
3.2289
TPSA
126.6300
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 9900.00000000 nM
1 activity record(s) imported
InChIKey
VAGLORMFAPUGBI-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc4c(N)ncnc43)cc2)nn1
Aliases
BDBM50651716 (preferred) Ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate (source_name) BDBM50651716 (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:BDBM50651716 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651716 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID141482810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc4c(N)ncnc43)cc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065358/BDB065358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065358/BDB065358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065358/BDB065358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065358/BDB065358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065358/BDB065358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651716 IC50 9900 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1