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BDBM722769

E3L035970
Internal ID: BDB035970
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035970/BDB035970.sdf
Basic Properties
Compound ID
E3L035970
Internal ID
BDB035970
Molecular formula
C22H22N4O5S
Molecular weight
454.508000
Exact mass
454.131091
XLogP
3.3793
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
QQPDSQMWWAJFCH-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCC4)c1
Aliases
BDBM722769 (preferred) 5-ethyl-2-methoxy-N-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide (source_name) BDBM722769 (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:BDBM722769 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722769 Open - 10.7270/Q2348QZ6
PubChem CID168942528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCC4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035970/BDB035970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035970/BDB035970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035970/BDB035970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035970/BDB035970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035970/BDB035970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722769 IC50 20 nM High DOI: 10.7270/Q2348QZ6 1