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BDBM50651722

E3L065364
Internal ID: BDB065364
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065364/BDB065364.sdf
Basic Properties
Compound ID
E3L065364
Internal ID
BDB065364
Molecular formula
C15H21FN6O3
Molecular weight
352.370000
Exact mass
352.165917
XLogP
0.7279
TPSA
117.9200
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
PKFPUGADUNFFBZ-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCn1cc(Cn2cc(F)c(N)nc2=O)nn1
Aliases
BDBM50651722 (preferred) Ethyl 6-[4-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]hexanoate (source_name) BDBM50651722 (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:BDBM50651722 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651722 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID141482822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCn1cc(Cn2cc(F)c(N)nc2=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065364/BDB065364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065364/BDB065364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065364/BDB065364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065364/BDB065364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065364/BDB065364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651722 IC50 800 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1