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BDBM757419

E3L039757
Internal ID: BDB039757
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039757/BDB039757.sdf
Basic Properties
Compound ID
E3L039757
Internal ID
BDB039757
Molecular formula
C13H16N2O4S
Molecular weight
296.348000
Exact mass
296.083078
XLogP
1.5783
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 16100.00000000 nM
2 activity record(s) imported
InChIKey
PLANCUFCSSPQDH-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757419 (preferred) 6-(Dimethylamino)-N-(ethanesulfonyl)-1-benzofuran-2-carboxamide (source_name) BDBM757419 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757419 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757419 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757419 Open - 10.7270/Q23N284Z
PubChem CID155234358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039757/BDB039757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039757/BDB039757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039757/BDB039757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039757/BDB039757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039757/BDB039757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757419 IC50 16100 nM Low DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757419 IC50 16100 nM Low DOI: 10.7270/Q23N284Z 1