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BDBM50651754

E3L065396
Internal ID: BDB065396
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065396/BDB065396.sdf
Basic Properties
Compound ID
E3L065396
Internal ID
BDB065396
Molecular formula
C18H19FN6O3
Molecular weight
386.387000
Exact mass
386.150267
XLogP
1.3255
TPSA
128.9200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
PRUUYELLLOYQEB-UHFFFAOYSA-N
SMILES
Nc1nc(=O)n(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1F
Aliases
BDBM50651754 (preferred) 4-[4-[4-[(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid (source_name) BDBM50651754 (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:BDBM50651754 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651754 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(=O)n(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065396/BDB065396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065396/BDB065396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065396/BDB065396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065396/BDB065396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065396/BDB065396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651754 IC50 120 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1