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BDBM534183

E3L023395
Internal ID: BDB023395
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023395/BDB023395.sdf
Basic Properties
Compound ID
E3L023395
Internal ID
BDB023395
Molecular formula
C18H17NO4S
Molecular weight
343.404000
Exact mass
343.087829
XLogP
3.6749
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1560.00000000 nM
1 activity record(s) imported
InChIKey
HQLVUSIKGBSREQ-UHFFFAOYSA-N
SMILES
CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2c1
Aliases
BDBM534183 (preferred) N-(Benzenesulfonyl)-6-(propan-2-yl)-1-benzofuran-2-carboxamide (source_name) BDBM534183 (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:BDBM534183 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534183 Open - 10.7270/Q2VM4GFQ
PubChem CID166595765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023395/BDB023395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023395/BDB023395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023395/BDB023395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023395/BDB023395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023395/BDB023395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534183 IC50 1560 nM Low DOI: 10.7270/Q2VM4GFQ 1