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BDBM736460

E3L037130
Internal ID: BDB037130
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037130/BDB037130.sdf
Basic Properties
Compound ID
E3L037130
Internal ID
BDB037130
Molecular formula
C20H20FN3O6S
Molecular weight
449.460000
Exact mass
449.105685
XLogP
2.2150
TPSA
108.7500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
PFQMQRRICXEEEX-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)cc1F
Aliases
BDBM736460 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-fluoro-2,4-dimethoxyphenyl)sulfonyl)-3-methoxybenzamide (source_name) BDBM736460 (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:BDBM736460 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736460 Open - 10.7270/Q2TQ664V
PubChem CID172322859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037130/BDB037130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037130/BDB037130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037130/BDB037130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037130/BDB037130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037130/BDB037130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736460 IC50 18 nM High DOI: 10.7270/Q2TQ664V 1