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BDBM736439

E3L037109
Internal ID: BDB037109
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037109/BDB037109.sdf
Basic Properties
Compound ID
E3L037109
Internal ID
BDB037109
Molecular formula
C23H27N3O4S
Molecular weight
441.553000
Exact mass
441.172227
XLogP
3.6646
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
MRMZNYJXFVGRQJ-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C)c1
Aliases
BDBM736439 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-(tert-butyl)-2-methoxyphenyl)sulfonyl)-3-methylbenzamide (source_name) BDBM736439 (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:BDBM736439 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736439 Open - 10.7270/Q2TQ664V; 10.7270/Q2QC0898
PubChem CID172323111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037109/BDB037109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037109/BDB037109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037109/BDB037109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037109/BDB037109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037109/BDB037109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736439 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736439 IC50 39 nM High DOI: 10.7270/Q2TQ664V 1