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

E3L002133
Internal ID: BDB002133
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB002133/BDB002133.sdf
Basic Properties
Compound ID
E3L002133
Internal ID
BDB002133
Molecular formula
C17H15NO3S
Molecular weight
313.378000
Exact mass
313.077264
XLogP
3.6546
TPSA
66.4000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2600.00000000 nM
2 activity record(s) imported
InChIKey
KZYVUYRZKKNESR-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
Aliases
BDBM43307 (preferred) N-(4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide (source_name) BDBM43307 (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:BDBM43307 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43307 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43307 Open - 10.1016/j.ejmech.2017.05.015 PMID: 28527406
PubChem CID832572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002133/BDB002133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002133/BDB002133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002133/BDB002133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002133/BDB002133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002133/BDB002133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM43307 IC50 12000 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM43307 IC50 2600 nM Low DOI: 10.1016/j.ejmech.2017.05.015
PMID: 28527406 		1