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BDBM534178

E3L023390
Internal ID: BDB023390
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023390/BDB023390.sdf
Basic Properties
Compound ID
E3L023390
Internal ID
BDB023390
Molecular formula
C21H18F3NO5S
Molecular weight
453.438000
Exact mass
453.085778
XLogP
4.8464
TPSA
85.6100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
IXBLCUJEGKCDGV-UHFFFAOYSA-N
SMILES
CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1
Aliases
BDBM534178 (preferred) 6-Cyclopropyl-N-(2-ethoxyphenyl)sulfonyl-4-(trifluoromethyl)benzofuran-2-carboxamide (source_name) BDBM534178 (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:BDBM534178 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534178 Open - 10.7270/Q2VM4GFQ
PubChem CID166596478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023390/BDB023390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023390/BDB023390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023390/BDB023390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023390/BDB023390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023390/BDB023390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534178 IC50 26 nM High DOI: 10.7270/Q2VM4GFQ 1