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BDBM50651733

E3L065375
Internal ID: BDB065375
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065375/BDB065375.sdf
Basic Properties
Compound ID
E3L065375
Internal ID
BDB065375
Molecular formula
C19H22N6O3
Molecular weight
382.424000
Exact mass
382.175339
XLogP
1.7773
TPSA
128.9200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4120.00000000 nM
1 activity record(s) imported
InChIKey
TUCMRACQONYSQZ-UHFFFAOYSA-N
SMILES
Nc1ccn(Cc2ccc(-c3cn(CCCCCC(=O)O)nn3)cc2)c(=O)n1
Aliases
BDBM50651733 (preferred) 6-[4-[4-[(4-Amino-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]hexanoic acid (source_name) BDBM50651733 (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:BDBM50651733 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651733 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn(Cc2ccc(-c3cn(CCCCCC(=O)O)nn3)cc2)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065375/BDB065375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065375/BDB065375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065375/BDB065375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065375/BDB065375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065375/BDB065375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651733 IC50 4120 nM Low DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1