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BDBM534169

E3L023382
Internal ID: BDB023382
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023382/BDB023382.sdf
Basic Properties
Compound ID
E3L023382
Internal ID
BDB023382
Molecular formula
C20H20N2O4S
Molecular weight
384.457000
Exact mass
384.114378
XLogP
3.4949
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 417.00000000 nM
1 activity record(s) imported
InChIKey
NWTHEADRPSSHGE-UHFFFAOYSA-N
SMILES
CN(C)c1cc(C2CC2)cc2oc(C(=O)NS(=O)(=O)c3ccccc3)cc12
Aliases
BDBM534169 (preferred) N-(Benzenesulfonyl)-6-cyclopropyl-4-(dimethylamino)benzofuran-2-carboxamide (source_name) BDBM534169 (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:BDBM534169 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534169 Open - 10.7270/Q2VM4GFQ
PubChem CID166595631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(C2CC2)cc2oc(C(=O)NS(=O)(=O)c3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023382/BDB023382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023382/BDB023382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023382/BDB023382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023382/BDB023382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023382/BDB023382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534169 IC50 417 nM Moderate DOI: 10.7270/Q2VM4GFQ 1