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Chem-US-00149

E3L013697
Internal ID: BDB013697
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013697/BDB013697.sdf
Basic Properties
Compound ID
E3L013697
Internal ID
BDB013697
Molecular formula
C19H28N4O
Molecular weight
328.460000
Exact mass
328.226312
XLogP
2.8559
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
BFBYZSVVTJDWQH-UHFFFAOYSA-N
SMILES
CN(C)C(CNc1nn(C)c(=O)c2ccccc12)C1CCCCC1
Aliases
BDBM311452 (preferred) Chem-US-00149 (source_name) BDBM311452 (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:BDBM311452 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311452 Open - 10.7270/Q25M67T9
PubChem CID118928719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(CNc1nn(C)c(=O)c2ccccc12)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013697/BDB013697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013697/BDB013697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013697/BDB013697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013697/BDB013697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013697/BDB013697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311452 IC50 700 nM Moderate DOI: 10.7270/Q25M67T9 1