< Back to small molecule database

BDBM606371

E3L029768
Internal ID: BDB029768
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029768/BDB029768.sdf
Basic Properties
Compound ID
E3L029768
Internal ID
BDB029768
Molecular formula
C12H12ClFN4O3S
Molecular weight
346.771000
Exact mass
346.030267
XLogP
1.0736
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
PZZKGZFWPOBMNN-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(C)(=O)=O)c2)c1
Aliases
BDBM606371 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-methylsulfonylbenzohydrazide (source_name) BDBM606371 (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:BDBM606371 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606371 Open - 10.7270/Q28G8QTD
PubChem CID168474140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(C)(=O)=O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029768/BDB029768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029768/BDB029768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029768/BDB029768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029768/BDB029768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029768/BDB029768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606371 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1