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BDBM606824

E3L030207
Internal ID: BDB030207
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030207/BDB030207.sdf
Basic Properties
Compound ID
E3L030207
Internal ID
BDB030207
Molecular formula
C22H27ClFN3O3S
Molecular weight
467.994000
Exact mass
467.144569
XLogP
3.7506
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LAFKMNWYWLPROX-UHFFFAOYSA-N
SMILES
CCN1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1
Aliases
BDBM606824 (preferred) 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide (source_name) BDBM606824 (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:BDBM606824 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606824 Open - 10.7270/Q28G8QTD
PubChem CID167076492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030207/BDB030207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030207/BDB030207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030207/BDB030207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030207/BDB030207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030207/BDB030207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606824 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1