< Back to small molecule database

Chem-US-00158

E3L013706
Internal ID: BDB013706
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013706/BDB013706.sdf
Basic Properties
Compound ID
E3L013706
Internal ID
BDB013706
Molecular formula
C16H22N4O
Molecular weight
286.379000
Exact mass
286.179361
XLogP
1.8297
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
FXMWIVFAPJGOOT-UHFFFAOYSA-N
SMILES
CN1CCCCC(Nc2nn(C)c(=O)c3ccccc23)C1
Aliases
BDBM311461 (preferred) Chem-US-00158 (source_name) BDBM311461 (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:BDBM311461 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311461 Open - 10.7270/Q25M67T9
PubChem CID118928739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCCC(Nc2nn(C)c(=O)c3ccccc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013706/BDB013706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013706/BDB013706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013706/BDB013706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013706/BDB013706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013706/BDB013706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311461 IC50 1200 nM Low DOI: 10.7270/Q25M67T9 1