< Back to small molecule database

BDBM707014

E3L035066
Internal ID: BDB035066
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035066/BDB035066.sdf
Basic Properties
Compound ID
E3L035066
Internal ID
BDB035066
Molecular formula
C25H25N5O6S
Molecular weight
523.571000
Exact mass
523.152555
XLogP
2.4701
TPSA
129.7400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
DLVURPFCFQWARX-UHFFFAOYSA-N
SMILES
COc1cc(C#CC2CNC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM707014 (preferred) 4-[2-(azetidin-3-yl)ethynyl]-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (source_name) BDBM707014 (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:BDBM707014 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707014 Open - 10.7270/Q2JD529G
PubChem CID167300947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#CC2CNC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035066/BDB035066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035066/BDB035066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035066/BDB035066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035066/BDB035066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035066/BDB035066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707014 IC50 <10 nM Very high DOI: 10.7270/Q2JD529G 1