< Back to small molecule database

BDBM663036

E3L033613
Internal ID: BDB033613
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033613/BDB033613.sdf
Basic Properties
Compound ID
E3L033613
Internal ID
BDB033613
Molecular formula
C20H17N3O6S2
Molecular weight
459.505000
Exact mass
459.055877
XLogP
4.2110
TPSA
112.7800
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
RJPGGOAODGZNDN-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)c3c(c12)OCCC3
Aliases
BDBM663036 (preferred) Synthesis of 2-methoxy-N-(5-(thiazol-2-yloxy)-3,4-dihydro-2H-chromeno[8,7-d]isoxazol-9-yl)benzenesulfonamide (source_name) BDBM663036 (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:BDBM663036 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663036 Open - 10.7270/Q20C512M
PubChem CID169860413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)c3c(c12)OCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033613/BDB033613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033613/BDB033613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033613/BDB033613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033613/BDB033613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033613/BDB033613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663036 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1