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H-Glu-Ser-Asp-Val-OH

E3L049982
Internal ID: BDB049982
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049982/BDB049982.sdf
Basic Properties
Compound ID
E3L049982
Internal ID
BDB049982
Molecular formula
C17H28N4O10
Molecular weight
448.429000
Exact mass
448.180543
XLogP
-3.1595
TPSA
245.4500
HBA / HBD
8 / 8
Rotatable bonds
14
Heavy atoms / rings
31 / 0
Activity summary
Ki unknown 28000.00000000 nM
2 activity record(s) imported
InChIKey
AJXONGJARXYRDO-YVNDNENWSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
Aliases
BDBM50253146 (preferred) H-Glu-Ser-Asp-Val-OH (source_name) BDBM50253146 (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:BDBM50253146 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253146 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID25062886 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](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049982/BDB049982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049982/BDB049982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049982/BDB049982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049982/BDB049982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049982/BDB049982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50253146 Ki 56000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50253146 Ki 28000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1