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N-Methyl-ETAV

E3L049940
Internal ID: BDB049940
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049940/BDB049940.sdf
Basic Properties
Compound ID
E3L049940
Internal ID
BDB049940
Molecular formula
C18H32N4O8
Molecular weight
432.474000
Exact mass
432.222014
XLogP
-1.9651
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
13
Heavy atoms / rings
30 / 0
Activity summary
Ki unknown 8900.00000000 nM
3 activity record(s) imported
InChIKey
LOKBVOQPMLVOAY-CGTOJEAQSA-N
SMILES
CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O
Aliases
BDBM50252702 (preferred) N-Methyl-ETAV (source_name) BDBM50252702 (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:BDBM50252702 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252702 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID44568789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049940/BDB049940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049940/BDB049940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049940/BDB049940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049940/BDB049940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049940/BDB049940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252702 Ki 78000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252702 Ki 8900 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252702 Ki 11000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1