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BDBM50651752

E3L065394
Internal ID: BDB065394
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065394/BDB065394.sdf
Basic Properties
Compound ID
E3L065394
Internal ID
BDB065394
Molecular formula
C18H20N6O3
Molecular weight
368.397000
Exact mass
368.159689
XLogP
1.1864
TPSA
128.9200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 4570.00000000 nM
1 activity record(s) imported
InChIKey
YLLZLOMITQVZSU-UHFFFAOYSA-N
SMILES
Nc1ccn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1
Aliases
BDBM50651752 (preferred) 4-[4-[4-[(4-Amino-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid (source_name) BDBM50651752 (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:BDBM50651752 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651752 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065394/BDB065394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065394/BDB065394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065394/BDB065394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065394/BDB065394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065394/BDB065394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651752 IC50 4570 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1