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BDBM471784

E3L019807
Internal ID: BDB019807
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019807/BDB019807.sdf
Basic Properties
Compound ID
E3L019807
Internal ID
BDB019807
Molecular formula
C17H12ClFN2O3S2
Molecular weight
410.879000
Exact mass
409.996190
XLogP
3.8309
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 85376.00000000 nM
1 activity record(s) imported
InChIKey
LPBUKGKSXCIALA-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2cccs2)cc(Cl)c1F
Aliases
BDBM471784 (preferred) N'-(benzenesulfonyl)-3-chloro-2-fluoro-5-thiophen-2-ylbenzohydrazide (source_name) BDBM471784 (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:BDBM471784 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471784 Open - 10.7270/Q25M68S8
PubChem CID135298757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2cccs2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019807/BDB019807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019807/BDB019807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019807/BDB019807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019807/BDB019807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019807/BDB019807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471784 IC50 85376 nM Low DOI: 10.7270/Q25M68S8 1