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BDBM606842

E3L030225
Internal ID: BDB030225
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030225/BDB030225.sdf
Basic Properties
Compound ID
E3L030225
Internal ID
BDB030225
Molecular formula
C18H21ClFN3O3S
Molecular weight
413.902000
Exact mass
413.097618
XLogP
2.6282
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SLGBIJUYSVHRDU-UHFFFAOYSA-N
SMILES
CNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)cc(Cl)c1F
Aliases
BDBM606842 (preferred) 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (source_name) BDBM606842 (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:BDBM606842 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606842 Open - 10.7270/Q28G8QTD
PubChem CID167076283 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)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030225/BDB030225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030225/BDB030225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030225/BDB030225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030225/BDB030225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030225/BDB030225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606842 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1