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1-Methyl-2-quinolone

E3L047037
Internal ID: BDB047037
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB047037/BDB047037.sdf
Basic Properties
Compound ID
E3L047037
Internal ID
BDB047037
Molecular formula
C10H9NO
Molecular weight
159.188000
Exact mass
159.068414
XLogP
1.5385
TPSA
22.0000
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 70000.00000000 nM
1 activity record(s) imported
InChIKey
QYEMNJMSULGQRD-UHFFFAOYSA-N
SMILES
Cn1c(=O)ccc2ccccc21
Aliases
BDBM50157646 (preferred) 1-Methyl-2-quinolone (source_name) BDBM50157646 (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:BDBM50157646 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157646 Open - 10.1021/acs.jmedchem.6b01583 PMID: 28068087
PubChem CID11820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)ccc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047037/BDB047037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047037/BDB047037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047037/BDB047037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047037/BDB047037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047037/BDB047037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50157646 IC50 70000 nM Low DOI: 10.1021/acs.jmedchem.6b01583
PMID: 28068087 		1