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BDBM707003

E3L035055
Internal ID: BDB035055
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035055/BDB035055.sdf
Basic Properties
Compound ID
E3L035055
Internal ID
BDB035055
Molecular formula
C23H22N2O5S
Molecular weight
438.505000
Exact mass
438.124943
XLogP
3.3876
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
OUMPLWXCZRSAPR-UHFFFAOYSA-N
SMILES
COc1ccc(C#CC2CC2)cc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM707003 (preferred) N-[5-(2-cyclopropylethynyl)-2-methoxyphenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide (source_name) BDBM707003 (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:BDBM707003 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707003 Open - 10.7270/Q2JD529G
PubChem CID167300966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#CC2CC2)cc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035055/BDB035055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035055/BDB035055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035055/BDB035055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035055/BDB035055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035055/BDB035055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707003 IC50 <1000 nM Uncertain DOI: 10.7270/Q2JD529G 1