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BDBM606841

E3L030224
Internal ID: BDB030224
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030224/BDB030224.sdf
Basic Properties
Compound ID
E3L030224
Internal ID
BDB030224
Molecular formula
C18H22FN3O3S
Molecular weight
379.457000
Exact mass
379.136591
XLogP
1.9748
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
TVYUNFZNOPLGJN-UHFFFAOYSA-N
SMILES
CNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)ccc1F
Aliases
BDBM606841 (preferred) 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (source_name) BDBM606841 (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:BDBM606841 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606841 Open - 10.7270/Q28G8QTD
PubChem CID167076281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030224/BDB030224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030224/BDB030224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030224/BDB030224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030224/BDB030224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030224/BDB030224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606841 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1