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BDBM736528

E3L037196
Internal ID: BDB037196
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037196/BDB037196.sdf
Basic Properties
Compound ID
E3L037196
Internal ID
BDB037196
Molecular formula
C23H26N4O6S
Molecular weight
486.550000
Exact mass
486.157306
XLogP
2.0798
TPSA
132.6400
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
YHULTEKETCNAGJ-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(O)C2CC2)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736528 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((5-(1-cyclopropyl-1-hydroxyethyl)-2-methoxyphenyl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736528 (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:BDBM736528 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736528 Open - 10.7270/Q2TQ664V
PubChem CID172322694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(O)C2CC2)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037196/BDB037196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037196/BDB037196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037196/BDB037196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037196/BDB037196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037196/BDB037196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736528 IC50 11 nM High DOI: 10.7270/Q2TQ664V 1