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BDBM736561

E3L037229
Internal ID: BDB037229
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037229/BDB037229.sdf
Basic Properties
Compound ID
E3L037229
Internal ID
BDB037229
Molecular formula
C20H17F3N4O5S
Molecular weight
482.440000
Exact mass
482.087175
XLogP
2.4074
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
GUMQXPNXHZACLX-UHFFFAOYSA-N
SMILES
COc1nc(C(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc3c2OCC3)ccc1Cn1cccn1
Aliases
BDBM736561 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((5-(trifluoromethyl)-2,3-dihydrobenzofuran-7-yl)sulfonyl)picolinamide (source_name) BDBM736561 (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:BDBM736561 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736561 Open - 10.7270/Q2TQ664V
PubChem CID172322636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(C(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc3c2OCC3)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037229/BDB037229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037229/BDB037229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037229/BDB037229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037229/BDB037229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037229/BDB037229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736561 IC50 11 nM High DOI: 10.7270/Q2TQ664V 1