E3Docker 2.0

N-Cyclohexylethyl-ETAV

E3L049955

Internal ID: BDB049955

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049955/BDB049955.sdf

Basic Properties

Compound ID

E3L049955

Internal ID

BDB049955

Molecular formula

C25H44N4O8

Molecular weight

528.647000

Exact mass

528.315914

XLogP

0.3755

TPSA

194.1600

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

37 / 1

Activity summary

Ki unknown 450.00000000 nM
5 activity record(s) imported

InChIKey

APPLGLBBZPGQBX-GDEPEFMTSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)C(C)O)C(=O)O

Aliases

BDBM50252827 (preferred) N-Cyclohexylethyl-ETAV (source_name) BDBM50252827 (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:BDBM50252827	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50252827	Open	-	10.1021/jm800836w; 10.1021/jm1013924 PMID: 18811137; 21322614
PubChem	CID44568836	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)NCCC1CCCCC1)C(C)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049955/BDB049955.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049955/BDB049955.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049955/BDB049955.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049955/BDB049955.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049955/BDB049955.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252827	Ki	630 nM	Moderate	DOI: 10.1021/jm1013924 PMID: 21322614	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252827	Ki	450 nM	Moderate	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252827	Ki	940 nM	Moderate	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252827	Ki	11000 nM	Low	DOI: 10.1021/jm1013924 PMID: 21322614	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252827	Ki	11000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1