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BDBM50527382

E3L059393
Internal ID: BDB059393
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059393/BDB059393.sdf
Basic Properties
Compound ID
E3L059393
Internal ID
BDB059393
Molecular formula
C17H17FN2O4S
Molecular weight
364.398000
Exact mass
364.089306
XLogP
2.3222
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
JBTHWCHOXLAVER-UHFFFAOYSA-N
SMILES
C=CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
Aliases
BDBM50527382 (preferred) N'-(2-fluorophenyl)sulfonyl-3-methyl-5-prop-2-enoxybenzohydrazide (source_name) BDBM50527382 (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:BDBM50527382 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527382 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID124132158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059393/BDB059393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059393/BDB059393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059393/BDB059393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059393/BDB059393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059393/BDB059393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527382 IC50 16 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527382 IC50 100 nM High DOI: 10.7270/Q25M68S8 1