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BDBM50527371

E3L059382
Internal ID: BDB059382
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059382/BDB059382.sdf
Basic Properties
Compound ID
E3L059382
Internal ID
BDB059382
Molecular formula
C17H14F2N4O3S
Molecular weight
392.387000
Exact mass
392.075468
XLogP
2.0822
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
AAJDCAXJINQPQE-UHFFFAOYSA-N
SMILES
Cc1cc(-n2cc(F)cn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
Aliases
BDBM50527371 (preferred) N'-(benzenesulfonyl)-2-fluoro-5-(4-fluoropyrazol-1-yl)-3-methylbenzohydrazide (source_name) BDBM50527371 (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:BDBM50527371 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527371 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2cc(F)cn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059382/BDB059382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059382/BDB059382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059382/BDB059382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059382/BDB059382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059382/BDB059382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527371 IC50 52 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527371 IC50 119 nM Moderate DOI: 10.7270/Q25M68S8 1