< Back to small molecule database

BDBM722747

E3L035948
Internal ID: BDB035948
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035948/BDB035948.sdf
Basic Properties
Compound ID
E3L035948
Internal ID
BDB035948
Molecular formula
C25H24N2O6S
Molecular weight
480.542000
Exact mass
480.135507
XLogP
5.1988
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
RZSYKCYFVTVOHV-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3C
Aliases
BDBM722747 (preferred) 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide (source_name) BDBM722747 (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:BDBM722747 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722747 Open - 10.7270/Q2348QZ6
PubChem CID170064864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035948/BDB035948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035948/BDB035948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035948/BDB035948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035948/BDB035948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035948/BDB035948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722747 IC50 74 nM High DOI: 10.7270/Q2348QZ6 1