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4-Methoxynaphthalen-1-amine

E3L051509
Internal ID: BDB051509
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051509/BDB051509.sdf
Basic Properties
Compound ID
E3L051509
Internal ID
BDB051509
Molecular formula
C11H11NO
Molecular weight
173.215000
Exact mass
173.084064
XLogP
2.4306
TPSA
35.2500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 95000.00000000 nM
2 activity record(s) imported
InChIKey
JVMUPDOMGALPOW-UHFFFAOYSA-N
SMILES
COc1ccc(N)c2ccccc12
Aliases
BDBM50303938 (preferred) 4-Methoxynaphthalen-1-amine (source_name) BDBM50303938 (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:BDBM50303938 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50303938 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303938 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID11074644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051509/BDB051509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051509/BDB051509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051509/BDB051509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051509/BDB051509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051509/BDB051509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50303938 IC50 >500000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50303938 IC50 95000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1