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BDBM736468

E3L037138
Internal ID: BDB037138
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037138/BDB037138.sdf
Basic Properties
Compound ID
E3L037138
Internal ID
BDB037138
Molecular formula
C19H17F2N3O5S
Molecular weight
437.424000
Exact mass
437.085698
XLogP
2.6601
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
QDPBYTNMTPWOSX-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2OC(F)F)ccc1Cn1cccn1
Aliases
BDBM736468 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((2-(difluoromethoxy)phenyl)sulfonyl)-3-methoxybenzamide (source_name) BDBM736468 (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:BDBM736468 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736468 Open - 10.7270/Q2TQ664V
PubChem CID176312517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2ccccc2OC(F)F)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037138/BDB037138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037138/BDB037138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037138/BDB037138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037138/BDB037138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037138/BDB037138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736468 IC50 51 nM High DOI: 10.7270/Q2TQ664V 1