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BDBM736443

E3L037113
Internal ID: BDB037113
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037113/BDB037113.sdf
Basic Properties
Compound ID
E3L037113
Internal ID
BDB037113
Molecular formula
C19H18BrN3O5S
Molecular weight
480.340000
Exact mass
479.015054
XLogP
2.8298
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
FVBYUMXDFDAWAL-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(Br)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM736443 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-bromo-2-methoxyphenyl)sulfonyl)-3-methoxybenzamide (source_name) BDBM736443 (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:BDBM736443 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736443 Open - 10.7270/Q2TQ664V
PubChem CID172323049 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(Br)ccc2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037113/BDB037113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037113/BDB037113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037113/BDB037113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037113/BDB037113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037113/BDB037113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736443 IC50 12 nM High DOI: 10.7270/Q2TQ664V 1