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BDBM706999

E3L035051
Internal ID: BDB035051
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035051/BDB035051.sdf
Basic Properties
Compound ID
E3L035051
Internal ID
BDB035051
Molecular formula
C22H20N4O6S
Molecular weight
468.491000
Exact mass
468.110355
XLogP
2.8805
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
HWPRUSYNAFZYEU-UHFFFAOYSA-N
SMILES
C#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1
Aliases
BDBM706999 (preferred) 4-ethynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (source_name) BDBM706999 (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:BDBM706999 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM706999 Open - 10.7270/Q2JD529G
PubChem CID167301188 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(OC)c23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035051/BDB035051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035051/BDB035051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035051/BDB035051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035051/BDB035051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035051/BDB035051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM706999 IC50 <5 nM Very high DOI: 10.7270/Q2JD529G 1