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BDBM606846

E3L030229
Internal ID: BDB030229
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030229/BDB030229.sdf
Basic Properties
Compound ID
E3L030229
Internal ID
BDB030229
Molecular formula
C19H14ClFN2O4S
Molecular weight
420.849000
Exact mass
420.034684
XLogP
3.4750
TPSA
95.5000
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OXCDCJIMYQFIEV-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1cccc(O)c1)c1cc(-c2ccccc2)cc(Cl)c1F
Aliases
BDBM606846 (preferred) 3-chloro-2-fluoro-N'-(3-hydroxyphenyl)sulfonyl-5-phenylbenzohydrazide (source_name) BDBM606846 (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:BDBM606846 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606846 Open - 10.7270/Q28G8QTD
PubChem CID167076713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1cccc(O)c1)c1cc(-c2ccccc2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030229/BDB030229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030229/BDB030229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030229/BDB030229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030229/BDB030229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030229/BDB030229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606846 IC50 >10000 nM Low DOI: 10.7270/Q28G8QTD 1