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BDBM662991

E3L033568
Internal ID: BDB033568
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033568/BDB033568.sdf
Basic Properties
Compound ID
E3L033568
Internal ID
BDB033568
Molecular formula
C20H19N5O5S
Molecular weight
441.469000
Exact mass
441.110690
XLogP
2.6020
TPSA
121.3700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
FETIVZIZYVLGRL-UHFFFAOYSA-N
SMILES
COc1ncccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3
Aliases
BDBM662991 (preferred) Synthesis of N-(5-((1H-pyrazol-1-yl)methyl)-3,4-dihydro-2H-chromeno [8,7-d]isoxazol-9-yl)-2-methoxypyridine-3-sulfonamide (source_name) BDBM662991 (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:BDBM662991 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662991 Open - 10.7270/Q20C512M
PubChem CID169861800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033568/BDB033568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033568/BDB033568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033568/BDB033568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033568/BDB033568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033568/BDB033568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662991 IC50 55 nM High DOI: 10.7270/Q20C512M 1