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US10155764, Example 48

E3L013711
Internal ID: BDB013711
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013711/BDB013711.sdf
Basic Properties
Compound ID
E3L013711
Internal ID
BDB013711
Molecular formula
C13H17N3O2
Molecular weight
247.298000
Exact mass
247.132077
XLogP
0.8739
TPSA
47.3600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
RYHWADJJNOOXMP-UHFFFAOYSA-N
SMILES
CN(C)CCOc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311466 (preferred) US10155764, Example 48 (source_name) BDBM311466 (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:BDBM311466 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311466 Open - 10.7270/Q25M67T9
PubChem CID118928585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013711/BDB013711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013711/BDB013711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013711/BDB013711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013711/BDB013711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013711/BDB013711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311466 IC50 450 nM Moderate DOI: 10.7270/Q25M67T9 1