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N-Benzyl-ETAV

E3L049942
Internal ID: BDB049942
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049942/BDB049942.sdf
Basic Properties
Compound ID
E3L049942
Internal ID
BDB049942
Molecular formula
C24H36N4O8
Molecular weight
508.572000
Exact mass
508.253314
XLogP
-0.3947
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
36 / 1
Activity summary
Ki unknown 5200.00000000 nM
3 activity record(s) imported
InChIKey
DETDSGXQMKQDNJ-VFWSWVEUSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)C(C)O)C(=O)O
Aliases
BDBM50252714 (preferred) N-Benzyl-ETAV (source_name) BDBM50252714 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P78352 DLG4;PSD95
Disks large homolog 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50252714 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252714 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID44568794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)C(C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049942/BDB049942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049942/BDB049942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049942/BDB049942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049942/BDB049942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049942/BDB049942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252714 Ki 63000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252714 Ki 7200 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252714 Ki 5200 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1