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BDBM606612

E3L029997
Internal ID: BDB029997
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029997/BDB029997.sdf
Basic Properties
Compound ID
E3L029997
Internal ID
BDB029997
Molecular formula
C19H24ClFN4O3S
Molecular weight
442.944000
Exact mass
442.124168
XLogP
3.4126
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
FXWNLTPXRJJXRQ-UHFFFAOYSA-N
SMILES
CC(C1CCCCC1)S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606612 (preferred) 3-chloro-N'-(1-cyclohexylethylsulfonyl)-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606612 (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:BDBM606612 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606612 Open - 10.7270/Q28G8QTD
PubChem CID168474360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CCCCC1)S(=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/BDB029997/BDB029997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029997/BDB029997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029997/BDB029997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029997/BDB029997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029997/BDB029997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606612 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1