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BDBM50527244

E3L059255
Internal ID: BDB059255
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059255/BDB059255.sdf
Basic Properties
Compound ID
E3L059255
Internal ID
BDB059255
Molecular formula
C17H12ClFN2O4S
Molecular weight
394.811000
Exact mass
394.019034
XLogP
3.3624
TPSA
88.4100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
MHNUREBSFDBCDM-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1cc(Cl)cc(-c2ccco2)c1
Aliases
BDBM50527244 (preferred) 3-chloro-N'-(2-fluorophenyl)sulfonyl-5-(furan-2-yl)benzohydrazide (source_name) BDBM50527244 (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:BDBM50527244 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527244 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1F)c1cc(Cl)cc(-c2ccco2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059255/BDB059255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059255/BDB059255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059255/BDB059255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059255/BDB059255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059255/BDB059255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527244 IC50 5.5 nM Very high DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527244 IC50 93 nM High DOI: 10.7270/Q25M68S8 1