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BDBM706998

E3L035050
Internal ID: BDB035050
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035050/BDB035050.sdf
Basic Properties
Compound ID
E3L035050
Internal ID
BDB035050
Molecular formula
C21H18N4O5S
Molecular weight
438.465000
Exact mass
438.099791
XLogP
2.8719
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
BAIIVDBVHNQABT-UHFFFAOYSA-N
SMILES
C#Cc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c1
Aliases
BDBM706998 (preferred) 5-ethynyl-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (source_name) BDBM706998 (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:BDBM706998 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM706998 Open - 10.7270/Q2JD529G
PubChem CID167300935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035050/BDB035050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035050/BDB035050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035050/BDB035050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035050/BDB035050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035050/BDB035050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM706998 IC50 <20 nM High DOI: 10.7270/Q2JD529G 1