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Me-Glu-Thr-thionoAla-Val-OH

E3L053161
Internal ID: BDB053161
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB053161/BDB053161.sdf
Basic Properties
Compound ID
E3L053161
Internal ID
BDB053161
Molecular formula
C18H32N4O7S
Molecular weight
448.542000
Exact mass
448.199170
XLogP
-1.1643
TPSA
177.0900
HBA / HBD
7 / 7
Rotatable bonds
13
Heavy atoms / rings
30 / 0
Activity summary
Ki unknown 10800.00000000 nM
1 activity record(s) imported
InChIKey
VDXQDDDGHXNQIL-WTNWGCMGSA-N
SMILES
CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
Aliases
BDBM50339564 (preferred) Me-Glu-Thr-thionoAla-Val-OH (source_name) BDBM50339564 (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:BDBM50339564 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339564 Open - 10.1021/jm1013924 PMID: 21322614
PubChem CID51350544 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(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053161/BDB053161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053161/BDB053161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053161/BDB053161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053161/BDB053161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053161/BDB053161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339564 Ki 10800 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1