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BDBM50651530

E3L065350
Internal ID: BDB065350
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB065350/BDB065350.sdf
Basic Properties
Compound ID
E3L065350
Internal ID
BDB065350
Molecular formula
C17H13FN2O3S
Molecular weight
344.367000
Exact mass
344.063091
XLogP
2.5351
TPSA
76.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
RMNWCAVVOGDRGR-UHFFFAOYSA-N
SMILES
O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
Aliases
BDBM50651530 (preferred) N-[2-(2-fluorophenyl)-2-oxoethyl]quinoline-8-sulfonamide (source_name) BDBM50651530 (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:BDBM50651530 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651530 Open - 10.7270/Q2FF3Z2R PMID: 37651878
PubChem CID168510252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065350/BDB065350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065350/BDB065350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065350/BDB065350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065350/BDB065350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065350/BDB065350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50651530 IC50 30 nM High DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1