< Back to small molecule database

BDBM663022

E3L033599
Internal ID: BDB033599
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033599/BDB033599.sdf
Basic Properties
Compound ID
E3L033599
Internal ID
BDB033599
Molecular formula
C22H21N3O6S2
Molecular weight
487.559000
Exact mass
487.087177
XLogP
4.0181
TPSA
112.7800
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
VQYUPKOIKIPJGQ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3nccs3)c3c(c12)OCCC3
Aliases
BDBM663022 (preferred) 2,6-dimethoxy-N-[5-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]benzenesulfonamide (source_name) BDBM663022 (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:BDBM663022 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663022 Open - 10.7270/Q20C512M
PubChem CID169860284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3nccs3)c3c(c12)OCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033599/BDB033599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033599/BDB033599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033599/BDB033599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033599/BDB033599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033599/BDB033599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663022 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1