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BDBM50527266

E3L059277
Internal ID: BDB059277
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059277/BDB059277.sdf
Basic Properties
Compound ID
E3L059277
Internal ID
BDB059277
Molecular formula
C17H16F2N2O4S
Molecular weight
382.388000
Exact mass
382.079884
XLogP
2.3769
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 91.00000000 nM
2 activity record(s) imported
InChIKey
CYDXUZBTSCPXFN-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(OCC2CC2)c1
Aliases
BDBM50527266 (preferred) 3-(cyclopropylmethoxy)-5-fluoro-N'-(2-fluorophenyl)sulfonylbenzohydrazide (source_name) BDBM50527266 (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:BDBM50527266 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527266 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID124132196 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(F)cc(OCC2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059277/BDB059277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059277/BDB059277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059277/BDB059277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059277/BDB059277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059277/BDB059277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527266 IC50 91 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527266 IC50 91 nM High DOI: 10.7270/Q25M68S8 1