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BDBM736486

E3L037155
Internal ID: BDB037155
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037155/BDB037155.sdf
Basic Properties
Compound ID
E3L037155
Internal ID
BDB037155
Molecular formula
C21H20F3N3O6S
Molecular weight
499.467000
Exact mass
499.102491
XLogP
3.3560
TPSA
108.7500
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
JVLONWKWOYQDKP-UHFFFAOYSA-N
SMILES
CCOc1cccc(OC(F)(F)F)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)c1
Aliases
BDBM736486 (preferred) 4-((1H-pyrazol-1-yl)methyl)-3-methoxy-N-((2-methoxy-6-(2,2,2-trifluoroethoxy)phenyl) sulfonyl)benzamide (source_name) BDBM736486 (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:BDBM736486 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736486 Open - 10.7270/Q2TQ664V
PubChem CID176732819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(OC(F)(F)F)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037155/BDB037155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037155/BDB037155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037155/BDB037155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037155/BDB037155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037155/BDB037155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736486 IC50 23 nM High DOI: 10.7270/Q2TQ664V 1