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BDBM736536

E3L037204
Internal ID: BDB037204
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037204/BDB037204.sdf
Basic Properties
Compound ID
E3L037204
Internal ID
BDB037204
Molecular formula
C21H22N4O7S
Molecular weight
474.495000
Exact mass
474.120920
XLogP
1.4058
TPSA
130.8700
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
LMOJIHQLWZMXLE-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)c2c1CCO2
Aliases
BDBM736536 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((4,6-dimethoxy-2,3-dihydrobenzofuran-7-yl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736536 (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:BDBM736536 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736536 Open - 10.7270/Q2TQ664V
PubChem CID172322896 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)n2)c2c1CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037204/BDB037204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037204/BDB037204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037204/BDB037204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037204/BDB037204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037204/BDB037204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736536 IC50 9 nM Very high DOI: 10.7270/Q2TQ664V 1