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BDBM471920

E3L019814
Internal ID: BDB019814
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019814/BDB019814.sdf
Basic Properties
Compound ID
E3L019814
Internal ID
BDB019814
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 71.00000000 nM
1 activity record(s) imported
InChIKey
WQIDVSIJAWINNQ-UHFFFAOYSA-N
SMILES
Cc1cc(-n2cccn2)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1F
Aliases
BDBM471920 (preferred) N'-(benzenesulfonyl)-2,6-difluoro-3-methyl-5-pyrazol-1-ylbenzohydrazide (source_name) BDBM471920 (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:BDBM471920 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471920 Open - 10.7270/Q25M68S8
PubChem CID135298786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2cccn2)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019814/BDB019814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019814/BDB019814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019814/BDB019814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019814/BDB019814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019814/BDB019814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471920 IC50 71 nM High DOI: 10.7270/Q25M68S8 1