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BDBM534163

E3L023378
Internal ID: BDB023378
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023378/BDB023378.sdf
Basic Properties
Compound ID
E3L023378
Internal ID
BDB023378
Molecular formula
C24H18FNO4S
Molecular weight
435.476000
Exact mass
435.094057
XLogP
5.2350
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
XXKOKQRJJNVVBF-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(C3CC3)cc2o1
Aliases
BDBM534163 (preferred) 6-Cyclopropyl-4-fluoro-N-(2-phenylphenyl)sulfonyl-benzofuran-2-carboxamide (source_name) BDBM534163 (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:BDBM534163 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534163 Open - 10.7270/Q2VM4GFQ
PubChem CID166596301 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(F)cc(C3CC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023378/BDB023378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023378/BDB023378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023378/BDB023378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023378/BDB023378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023378/BDB023378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534163 IC50 17 nM High DOI: 10.7270/Q2VM4GFQ 1