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BDBM50527353

E3L059364
Internal ID: BDB059364
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059364/BDB059364.sdf
Basic Properties
Compound ID
E3L059364
Internal ID
BDB059364
Molecular formula
C18H19FN2O4S
Molecular weight
378.425000
Exact mass
378.104956
XLogP
2.5462
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
QHJZPGLGYZVUIL-UHFFFAOYSA-N
SMILES
Cc1cc(OCC2CC2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
Aliases
BDBM50527353 (preferred) N'-(benzenesulfonyl)-5-(cyclopropylmethoxy)-2-fluoro-3-methylbenzohydrazide (source_name) BDBM50527353 (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:BDBM50527353 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527353 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCC2CC2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059364/BDB059364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059364/BDB059364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059364/BDB059364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059364/BDB059364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059364/BDB059364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527353 IC50 61 nM High DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527353 IC50 61 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1