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N-(4-hydroxynaphthalen-1-yl)decanamide

E3L050941
Internal ID: BDB050941
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB050941/BDB050941.sdf
Basic Properties
Compound ID
E3L050941
Internal ID
BDB050941
Molecular formula
C20H27NO2
Molecular weight
313.441000
Exact mass
313.204179
XLogP
5.6246
TPSA
49.3300
HBA / HBD
2 / 2
Rotatable bonds
9
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 60000.00000000 nM
2 activity record(s) imported
InChIKey
MTUGTBYIGIITEH-UHFFFAOYSA-N
SMILES
CCCCCCCCCC(=O)Nc1ccc(O)c2ccccc12
Aliases
BDBM50282628 (preferred) N-(4-hydroxynaphthalen-1-yl)decanamide (source_name) BDBM50282628 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282628 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282628 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282628 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID145955588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCC(=O)Nc1ccc(O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050941/BDB050941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050941/BDB050941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050941/BDB050941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050941/BDB050941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050941/BDB050941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50282628 IC50 160000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50282628 IC50 60000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1