< Back to small molecule database

N-(3,4-Difluorophenyl)propyl-ETAV

E3L049950
Internal ID: BDB049950
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB049950/BDB049950.sdf
Basic Properties
Compound ID
E3L049950
Internal ID
BDB049950
Molecular formula
C25H36F2N4O8
Molecular weight
558.579000
Exact mass
558.250121
XLogP
-0.0740
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
39 / 1
Activity summary
Ki unknown 980.00000000 nM
3 activity record(s) imported
InChIKey
VPSVLXPCERTAAH-WHJBMRRRSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1)C(C)O)C(=O)O
Aliases
BDBM50252754 (preferred) N-(3,4-Difluorophenyl)propyl-ETAV (source_name) BDBM50252754 (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:BDBM50252754 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252754 Open - 10.1021/jm800836w PMID: 18811137
PubChem CID44568812 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](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1)C(C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049950/BDB049950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049950/BDB049950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049950/BDB049950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049950/BDB049950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049950/BDB049950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252754 Ki 7800 nM Low DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252754 Ki 1000 nM Moderate DOI: 10.1021/jm800836w
PMID: 18811137 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50252754 Ki 980 nM Moderate DOI: 10.1021/jm800836w
PMID: 18811137 		1