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BDBM50527327

E3L059338
Internal ID: BDB059338
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059338/BDB059338.sdf
Basic Properties
Compound ID
E3L059338
Internal ID
BDB059338
Molecular formula
C18H15FN4O4S
Molecular weight
402.407000
Exact mass
402.079804
XLogP
1.9146
TPSA
110.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
NAZYKBWXMCHEDM-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ncccn2)c1
Aliases
BDBM50527327 (preferred) N'-(2-fluorophenyl)sulfonyl-3-methoxy-5-pyrimidin-2-ylbenzohydrazide (source_name) BDBM50527327 (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:BDBM50527327 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527327 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ncccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059338/BDB059338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059338/BDB059338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059338/BDB059338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059338/BDB059338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059338/BDB059338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527327 IC50 24 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527327 IC50 150 nM Moderate DOI: 10.7270/Q25M68S8 1