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BDBM50651526

E3L065346
Internal ID: BDB065346
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB065346/BDB065346.sdf
Basic Properties
Compound ID
E3L065346
Internal ID
BDB065346
Molecular formula
C15H14FNO3S
Molecular weight
307.346000
Exact mass
307.067843
XLogP
2.2953
TPSA
63.2400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 2140.00000000 nM
1 activity record(s) imported
InChIKey
AALSSKNKPUTUOV-UHFFFAOYSA-N
SMILES
Cc1cccc(S(=O)(=O)NCC(=O)c2ccccc2F)c1
Aliases
BDBM50651526 (preferred) N-[2-(2-fluorophenyl)-2-oxoethyl]-3-methylbenzenesulfonamide (source_name) BDBM50651526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50651526 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651526 Open - 10.7270/Q2FF3Z2R PMID: 37651878
PubChem CID177371946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(S(=O)(=O)NCC(=O)c2ccccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065346/BDB065346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065346/BDB065346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065346/BDB065346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065346/BDB065346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065346/BDB065346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50651526 IC50 2140 nM Low DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1