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BDBM722783

E3L035984
Internal ID: BDB035984
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035984/BDB035984.sdf
Basic Properties
Compound ID
E3L035984
Internal ID
BDB035984
Molecular formula
C23H24N4O7S
Molecular weight
500.533000
Exact mass
500.136570
XLogP
2.8405
TPSA
126.9400
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
OTXNBZDRTVDJIZ-UHFFFAOYSA-N
SMILES
COCC1Cc2c(Cn3cccn3)cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3c2O1
Aliases
BDBM722783 (preferred) 2,6-dimethoxy-N-[2-(methoxymethyl)-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide (source_name) BDBM722783 (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:BDBM722783 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722783 Open - 10.7270/Q2348QZ6
PubChem CID168942458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1Cc2c(Cn3cccn3)cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035984/BDB035984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035984/BDB035984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035984/BDB035984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035984/BDB035984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035984/BDB035984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722783 IC50 99 nM High DOI: 10.7270/Q2348QZ6 1