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BDBM50651747

E3L065389
Internal ID: BDB065389
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065389/BDB065389.sdf
Basic Properties
Compound ID
E3L065389
Internal ID
BDB065389
Molecular formula
C24H24N6O3
Molecular weight
444.495000
Exact mass
444.190989
XLogP
2.8534
TPSA
128.9200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1140.00000000 nM
1 activity record(s) imported
InChIKey
DCWVTUBLCMAAOD-UHFFFAOYSA-N
SMILES
Nc1ccn(Cc2ccc(-c3cn(CCCCc4ccc(C(=O)O)cc4)nn3)cc2)c(=O)n1
Aliases
BDBM50651747 (preferred) 4-[4-[4-[4-[(4-Amino-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid (source_name) BDBM50651747 (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:BDBM50651747 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651747 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn(Cc2ccc(-c3cn(CCCCc4ccc(C(=O)O)cc4)nn3)cc2)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065389/BDB065389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065389/BDB065389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065389/BDB065389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065389/BDB065389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065389/BDB065389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651747 IC50 1140 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1