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BDBM50253262

E3L049989
Internal ID: BDB049989
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049989/BDB049989.sdf
Basic Properties
Compound ID
E3L049989
Internal ID
BDB049989
Molecular formula
C18H30N4O10
Molecular weight
462.456000
Exact mass
462.196193
XLogP
-2.7694
TPSA
245.4500
HBA / HBD
8 / 8
Rotatable bonds
15
Heavy atoms / rings
32 / 0
Activity summary
Ki unknown 29000.00000000 nM
2 activity record(s) imported
InChIKey
QKIPWEADEMCLIX-RMIALFOJSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
Aliases
BDBM50253262 (preferred) (S)-2-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-hydroxy-propionylamino]-4-carboxy-butyrylamino}-3-methyl-butyric acid (source_name) BDBM50253262 (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:BDBM50253262 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253262 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID25062887 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](CCC(=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/BDB049989/BDB049989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049989/BDB049989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049989/BDB049989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049989/BDB049989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049989/BDB049989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50253262 Ki 29000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50253262 Ki 67000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1