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BDBM50651518

E3L065338
Internal ID: BDB065338
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB065338/BDB065338.sdf
Basic Properties
Compound ID
E3L065338
Internal ID
BDB065338
Molecular formula
C18H13F2NO3S
Molecular weight
361.369000
Exact mass
361.058421
XLogP
3.2792
TPSA
63.2400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 7330.00000000 nM
1 activity record(s) imported
InChIKey
CICZMPBFYWSTEY-UHFFFAOYSA-N
SMILES
O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1F
Aliases
BDBM50651518 (preferred) N-[2-(2,3-difluorophenyl)-2-oxoethyl]naphthalene-2-sulfonamide (source_name) BDBM50651518 (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:BDBM50651518 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651518 Open - 10.7270/Q2FF3Z2R PMID: 37651878
PubChem CID177371940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065338/BDB065338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065338/BDB065338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065338/BDB065338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065338/BDB065338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065338/BDB065338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50651518 IC50 7330 nM Low DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1