< Back to small molecule database

N-Propyl-ETAV

E3L049952
Internal ID: BDB049952
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049952/BDB049952.sdf
Basic Properties
Compound ID
E3L049952
Internal ID
BDB049952
Molecular formula
C20H36N4O8
Molecular weight
460.528000
Exact mass
460.253314
XLogP
-1.1849
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
32 / 0
Activity summary
Ki unknown 4200.00000000 nM
3 activity record(s) imported
InChIKey
NHQFROHPNIZUKF-VSZKUSEYSA-N
SMILES
CCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O
Aliases
BDBM50252824 (preferred) N-Propyl-ETAV (source_name) BDBM50252824 (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:BDBM50252824 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252824 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID44568833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049952/BDB049952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049952/BDB049952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049952/BDB049952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049952/BDB049952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049952/BDB049952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252824 Ki 4200 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252824 Ki 7000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252824 Ki 35000 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1