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BDBM50253224

E3L049985
Internal ID: BDB049985
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049985/BDB049985.sdf
Basic Properties
Compound ID
E3L049985
Internal ID
BDB049985
Molecular formula
C16H26N4O10
Molecular weight
434.402000
Exact mass
434.164893
XLogP
-3.4055
TPSA
245.4500
HBA / HBD
8 / 8
Rotatable bonds
14
Heavy atoms / rings
30 / 0
Activity summary
Ki unknown 230000.00000000 nM
1 activity record(s) imported
InChIKey
WNEFKHIVDFGNSU-XKNYDFJKSA-N
SMILES
CC[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
BDBM50253224 (preferred) (S)-4-amino-5-((S)-1-((S)-3-carboxy-1-((S)-1-carboxypropylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-5-oxopentanoic acid (source_name) BDBM50253224 (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:BDBM50253224 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253224 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID44568993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[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/BDB049985/BDB049985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049985/BDB049985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049985/BDB049985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049985/BDB049985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049985/BDB049985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50253224 Ki 230000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1