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BDBM50651731

E3L065373
Internal ID: BDB065373
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065373/BDB065373.sdf
Basic Properties
Compound ID
E3L065373
Internal ID
BDB065373
Molecular formula
C17H18N6O3
Molecular weight
354.370000
Exact mass
354.144038
XLogP
0.9971
TPSA
128.9200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
IEDKKFOYKVWQPC-UHFFFAOYSA-N
SMILES
Nc1ccn(Cc2ccc(-c3cn(CCCC(=O)O)nn3)cc2)c(=O)n1
Aliases
BDBM50651731 (preferred) 4-[4-[4-[(4-Amino-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butanoic acid (source_name) BDBM50651731 (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:BDBM50651731 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651731 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID155797284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn(Cc2ccc(-c3cn(CCCC(=O)O)nn3)cc2)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065373/BDB065373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065373/BDB065373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065373/BDB065373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065373/BDB065373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065373/BDB065373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651731 IC50 560 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1