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BDBM736444

E3L037114
Internal ID: BDB037114
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037114/BDB037114.sdf
Basic Properties
Compound ID
E3L037114
Internal ID
BDB037114
Molecular formula
C23H24F3N3O4S
Molecular weight
495.523000
Exact mass
495.143962
XLogP
4.3750
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
MZPDVCXUTFUPJU-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C(F)(F)F)c1
Aliases
BDBM736444 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-(tert-butyl)-2-methoxyphenyl)sulfonyl)-3-(trifluoromethyl)benzamide (source_name) BDBM736444 (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:BDBM736444 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736444 Open - 10.7270/Q2TQ664V
PubChem CID172323020 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(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037114/BDB037114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037114/BDB037114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037114/BDB037114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037114/BDB037114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037114/BDB037114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736444 IC50 10 nM Very high DOI: 10.7270/Q2TQ664V 1