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4-Nitro-1-naphthol

E3L055607
Internal ID: BDB055607
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB055607/BDB055607.sdf
Basic Properties
Compound ID
E3L055607
Internal ID
BDB055607
Molecular formula
C10H7NO3
Molecular weight
189.170000
Exact mass
189.042593
XLogP
2.4536
TPSA
63.3700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 106000.00000000 nM
2 activity record(s) imported
InChIKey
AUIRNGLMBHIITH-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(O)c2ccccc12
Aliases
BDBM50425036 (preferred) 4-Nitro-1-naphthol (source_name) BDBM50425036 (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:BDBM50425036 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50425036 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425036 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID343829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc(O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055607/BDB055607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055607/BDB055607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055607/BDB055607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055607/BDB055607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055607/BDB055607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50425036 IC50 221000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50425036 IC50 106000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1