< Back to small molecule database

BDBM663029

E3L033606
Internal ID: BDB033606
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033606/BDB033606.sdf
Basic Properties
Compound ID
E3L033606
Internal ID
BDB033606
Molecular formula
C21H18FN5O6S
Molecular weight
487.469000
Exact mass
487.096183
XLogP
2.5727
TPSA
130.6000
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
BFARDPOBGSBTGQ-UHFFFAOYSA-N
SMILES
C#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OCF)c23)c(OC)n1
Aliases
BDBM663029 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-(fluoromethoxy)benzo[d] isoxazol-3-yl)-6-ethynyl-2,4-dimethoxypyridine-3-sulfonamide (source_name) BDBM663029 (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:BDBM663029 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663029 Open - 10.7270/Q20C512M
PubChem CID171417541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OCF)c23)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033606/BDB033606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033606/BDB033606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033606/BDB033606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033606/BDB033606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033606/BDB033606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663029 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1