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BDBM606390

E3L029784
Internal ID: BDB029784
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029784/BDB029784.sdf
Basic Properties
Compound ID
E3L029784
Internal ID
BDB029784
Molecular formula
C16H18ClFN4O4S
Molecular weight
416.862000
Exact mass
416.072132
XLogP
1.8600
TPSA
113.1800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
HOCWGYHQJURTRI-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)CC1CCOCC1)c1cc(-c2cn[nH]c2)cc(Cl)c1F
Aliases
BDBM606390 (preferred) 3-chloro-2-fluoro-N'-(oxan-4-ylmethylsulfonyl)-5-(1H-pyrazol-4-yl)benzohydrazide (source_name) BDBM606390 (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:BDBM606390 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606390 Open - 10.7270/Q28G8QTD
PubChem CID168474158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)CC1CCOCC1)c1cc(-c2cn[nH]c2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029784/BDB029784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029784/BDB029784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029784/BDB029784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029784/BDB029784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029784/BDB029784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606390 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1