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BDBM736601

E3L037268
Internal ID: BDB037268
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037268/BDB037268.sdf
Basic Properties
Compound ID
E3L037268
Internal ID
BDB037268
Molecular formula
C20H18ClN3O5S
Molecular weight
447.900000
Exact mass
447.065569
XLogP
2.6470
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
ZDMNFZOSRNYGSU-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc3c2OCC3)ccc1Cn1cccn1
Aliases
BDBM736601 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-chloro-2,3-dihydrobenzofuran-7-yl)sulfonyl)-3-methoxybenzamide (source_name) BDBM736601 (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:BDBM736601 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736601 Open - 10.7270/Q2TQ664V
PubChem CID172322940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc3c2OCC3)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037268/BDB037268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037268/BDB037268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037268/BDB037268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037268/BDB037268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037268/BDB037268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736601 IC50 17 nM High DOI: 10.7270/Q2TQ664V 1