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BDBM50527351

E3L059362
Internal ID: BDB059362
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059362/BDB059362.sdf
Basic Properties
Compound ID
E3L059362
Internal ID
BDB059362
Molecular formula
C20H16FN5O3S
Molecular weight
425.445000
Exact mass
425.095789
XLogP
2.4913
TPSA
105.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
MRTQJCVGHKSXPB-UHFFFAOYSA-N
SMILES
Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
Aliases
BDBM50527351 (preferred) 2-fluoro-3-methyl-N'-naphthalen-2-ylsulfonyl-5-(triazol-2-yl)benzohydrazide (source_name) BDBM50527351 (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:BDBM50527351 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527351 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155559191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059362/BDB059362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059362/BDB059362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059362/BDB059362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059362/BDB059362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059362/BDB059362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527351 IC50 96 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1