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BDBM50527222

E3L059233
Internal ID: BDB059233
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059233/BDB059233.sdf
Basic Properties
Compound ID
E3L059233
Internal ID
BDB059233
Molecular formula
C17H19FN2O5S
Molecular weight
382.413000
Exact mass
382.099871
XLogP
2.2448
TPSA
93.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
YNTZZIQZRUVKNU-UHFFFAOYSA-N
SMILES
COc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
Aliases
BDBM50527222 (preferred) N'-(2-fluorophenyl)sulfonyl-3-methoxy-5-propan-2-yloxybenzohydrazide (source_name) BDBM50527222 (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:BDBM50527222 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527222 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059233/BDB059233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059233/BDB059233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059233/BDB059233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059233/BDB059233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059233/BDB059233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527222 IC50 133 nM Moderate DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527222 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1