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BDBM50576420

E3L061230
Internal ID: BDB061230
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061230/BDB061230.sdf
Basic Properties
Compound ID
E3L061230
Internal ID
BDB061230
Molecular formula
C19H16ClN5O2
Molecular weight
381.823000
Exact mass
381.099252
XLogP
2.8987
TPSA
81.2900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3190.00000000 nM
1 activity record(s) imported
InChIKey
LYLHBQWBKVGCML-UHFFFAOYSA-N
SMILES
CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c(=O)n12
Aliases
BDBM50576420 (preferred) N-(4-chlorophenyl)-2-(3-ethyl-5-oxo-[1,2,4]triazolo[4,3-c]quinazolin-6-yl)acetamide (source_name) BDBM50576420 (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:BDBM50576420 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576420 Open - 10.1016/j.bmc.2021.116266 PMID: 34126285
PubChem CID164618366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c(=O)n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061230/BDB061230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061230/BDB061230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061230/BDB061230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061230/BDB061230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061230/BDB061230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50576420 IC50 3190 nM Low DOI: 10.1016/j.bmc.2021.116266
PMID: 34126285 		1