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BDBM50576421

E3L061231
Internal ID: BDB061231
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061231/BDB061231.sdf
Basic Properties
Compound ID
E3L061231
Internal ID
BDB061231
Molecular formula
C19H16N6O4
Molecular weight
392.375000
Exact mass
392.123303
XLogP
2.1535
TPSA
124.4300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
FVQBAVVDASYZLV-UHFFFAOYSA-N
SMILES
CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)n12
Aliases
BDBM50576421 (preferred) 2-(3-ethyl-5-oxo-[1,2,4]triazolo[4,3-c]quinazolin-6-yl)-N-(4-nitrophenyl)acetamide (source_name) BDBM50576421 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50576421 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576421 Open - 10.1016/j.bmc.2021.116266 PMID: 34126285
PubChem CID164617805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061231/BDB061231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061231/BDB061231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061231/BDB061231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061231/BDB061231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061231/BDB061231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50576421 IC50 12000 nM Low DOI: 10.1016/j.bmc.2021.116266
PMID: 34126285 		1