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BDBM606368

E3L029765
Internal ID: BDB029765
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029765/BDB029765.sdf
Basic Properties
Compound ID
E3L029765
Internal ID
BDB029765
Molecular formula
C14H14ClFN4O3S
Molecular weight
372.809000
Exact mass
372.045917
XLogP
1.6062
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FGXUGDLDOLMKBR-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CC3)c2)c1
Aliases
BDBM606368 (preferred) 3-chloro-N'-cyclopropylsulfonyl-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606368 (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:BDBM606368 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606368 Open - 10.7270/Q28G8QTD
PubChem CID168474137 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(=O)(=O)C3CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029765/BDB029765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029765/BDB029765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029765/BDB029765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029765/BDB029765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029765/BDB029765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606368 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1