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BDBM606374

E3L029771
Internal ID: BDB029771
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029771/BDB029771.sdf
Basic Properties
Compound ID
E3L029771
Internal ID
BDB029771
Molecular formula
C13H14ClFN4O3S
Molecular weight
360.798000
Exact mass
360.045917
XLogP
1.4637
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
RHFRTAPGVRBQCC-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606374 (preferred) 3-chloro-N'-ethylsulfonyl-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606374 (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:BDBM606374 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606374 Open - 10.7270/Q28G8QTD
PubChem CID168474143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029771/BDB029771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029771/BDB029771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029771/BDB029771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029771/BDB029771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029771/BDB029771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606374 IC50 75000 nM Low DOI: 10.7270/Q28G8QTD 1