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BDBM606815

E3L030198
Internal ID: BDB030198
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030198/BDB030198.sdf
Basic Properties
Compound ID
E3L030198
Internal ID
BDB030198
Molecular formula
C20H17ClFN3O4S
Molecular weight
449.891000
Exact mass
449.061233
XLogP
3.4324
TPSA
108.3900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
QXKPMCSTEBCXRZ-UHFFFAOYSA-N
SMILES
CCc1cc(O)cc(S(=O)(=O)NNC(=O)c2cc(-c3ccccn3)cc(Cl)c2F)c1
Aliases
BDBM606815 (preferred) 3-chloro-N'-(3-ethyl-5-hydroxyphenyl)sulfonyl-2-fluoro-5-pyridin-2-ylbenzohydrazide (source_name) BDBM606815 (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:BDBM606815 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606815 Open - 10.7270/Q28G8QTD
PubChem CID168474543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(O)cc(S(=O)(=O)NNC(=O)c2cc(-c3ccccn3)cc(Cl)c2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030198/BDB030198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030198/BDB030198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030198/BDB030198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030198/BDB030198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030198/BDB030198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606815 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1