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BDBM50339539

E3L053137
Internal ID: BDB053137
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB053137/BDB053137.sdf
Basic Properties
Compound ID
E3L053137
Internal ID
BDB053137
Molecular formula
C24H42N4O8
Molecular weight
514.620000
Exact mass
514.300264
XLogP
-0.0146
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
36 / 1
Activity summary
Ki unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
LWWNAOSECPVSOZ-SSGANFLRSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
Aliases
BDBM50339539 (preferred) (2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2-(2-cyclohexylethylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (source_name) BDBM50339539 (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:BDBM50339539 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339539 Open - 10.1021/jm1013924 PMID: 21322614
PubChem CID51349985 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](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053137/BDB053137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053137/BDB053137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053137/BDB053137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053137/BDB053137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053137/BDB053137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339539 Ki >400000 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339539 Ki 3600 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1