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BDBM534173

E3L023386
Internal ID: BDB023386
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023386/BDB023386.sdf
Basic Properties
Compound ID
E3L023386
Internal ID
BDB023386
Molecular formula
C25H19F2NO5S
Molecular weight
483.492000
Exact mass
483.095200
XLogP
5.6973
TPSA
85.6100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
CIDAXKMALBNANU-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(OC(F)F)cc(C3CC3)cc2o1
Aliases
BDBM534173 (preferred) N-(benzenesulfonyl)-6-cyclopropyl-4-(difluoromethoxy)benzofuran-2-carboxamide (source_name) BDBM534173 (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:BDBM534173 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534173 Open - 10.7270/Q2VM4GFQ
PubChem CID166596422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(OC(F)F)cc(C3CC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023386/BDB023386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023386/BDB023386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023386/BDB023386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023386/BDB023386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023386/BDB023386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534173 IC50 148 nM Moderate DOI: 10.7270/Q2VM4GFQ 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534173 IC50 27 nM High DOI: 10.7270/Q2VM4GFQ 1