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BDBM606833

E3L030216
Internal ID: BDB030216
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030216/BDB030216.sdf
Basic Properties
Compound ID
E3L030216
Internal ID
BDB030216
Molecular formula
C25H27ClFN3O3S
Molecular weight
504.027000
Exact mass
503.144569
XLogP
4.5408
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
INVZDYNZQLDLBI-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CCCN(C)Cc3ccccc3)c2)c1
Aliases
BDBM606833 (preferred) N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide (source_name) BDBM606833 (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:BDBM606833 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606833 Open - 10.7270/Q28G8QTD
PubChem CID167076280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CCCN(C)Cc3ccccc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030216/BDB030216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030216/BDB030216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030216/BDB030216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030216/BDB030216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030216/BDB030216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606833 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1