< Back to small molecule database

US10155764, Example 53

E3L013716
Internal ID: BDB013716
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013716/BDB013716.sdf
Basic Properties
Compound ID
E3L013716
Internal ID
BDB013716
Molecular formula
C16H22N4O
Molecular weight
286.379000
Exact mass
286.179361
XLogP
1.8281
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
ZVYGKOUCYSFSML-ZIAGYGMSSA-N
SMILES
CN(C)[C@@H]1CCC[C@H]1Nc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311471 (preferred) US10155764, Example 53 (source_name) BDBM311471 (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:BDBM311471 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311471 Open - 10.7270/Q25M67T9
PubChem CID118928632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@@H]1CCC[C@H]1Nc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013716/BDB013716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013716/BDB013716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013716/BDB013716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013716/BDB013716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013716/BDB013716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311471 IC50 2100 nM Low DOI: 10.7270/Q25M67T9 1