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4-Aminophenol

E3L000841
Internal ID: BDB000841
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB000841/BDB000841.sdf
Basic Properties
Compound ID
E3L000841
Internal ID
BDB000841
Molecular formula
C6H7NO
Molecular weight
109.128000
Exact mass
109.052764
XLogP
0.9744
TPSA
46.2500
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
IC50 > 500000.00000000 nM
2 activity record(s) imported
InChIKey
PLIKAWJENQZMHA-UHFFFAOYSA-N
SMILES
Nc1ccc(O)cc1
Aliases
BDBM26195 (preferred) 4-Aminophenol (source_name) BDBM26195 (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:BDBM26195 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM26195 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26195 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000841/BDB000841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000841/BDB000841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000841/BDB000841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000841/BDB000841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000841/BDB000841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM26195 IC50 >500000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM26195 IC50 >500000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1