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BDBM707016

E3L035068
Internal ID: BDB035068
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035068/BDB035068.sdf
Basic Properties
Compound ID
E3L035068
Internal ID
BDB035068
Molecular formula
C22H20N4O5S
Molecular weight
452.492000
Exact mass
452.115441
XLogP
3.2620
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
DJRACYPFQMVMMK-UHFFFAOYSA-N
SMILES
CC#Cc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM707016 (preferred) 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-6-prop-1-ynylbenzenesulfonamide (source_name) BDBM707016 (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:BDBM707016 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707016 Open - 10.7270/Q2JD529G
PubChem CID167300956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035068/BDB035068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035068/BDB035068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035068/BDB035068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035068/BDB035068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035068/BDB035068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707016 IC50 <20 nM High DOI: 10.7270/Q2JD529G 1