E3Docker 2.0

VL285

E3L065953

Internal ID: LIG000523

E3-ligand related Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/LIG000523/LIG000523.sdf

Basic Properties

Compound ID

E3L065953

Internal ID

LIG000523

Molecular formula

C29H32N4O4S

Molecular weight

532.666000

Exact mass

532.214427

XLogP

3.3771

TPSA

102.8400

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 697.00000000 nM
13 activity record(s) imported

InChIKey

HEDFFPYRFJKXQP-VJTSUQJLSA-N

SMILES

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1

Aliases

VL285 (preferred) BDBM454843 (source_id) e3_ligand:29 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P40337	VHL von Hippel-Lindau disease tumor suppressor	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454843	medium ; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P40337	VHL von Hippel-Lindau disease tumor suppressor	direct_binder	e3_ligand	Yes	Yes	medium	e3_ligand:29	high VHL
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454843	medium ; target=Cullin-2
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454843	medium ; target=Cullin-2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	29	Open	-
BindingDB	BDBM454843	Open	-	10.7270/Q2WD43MN; 10.7270/Q20K2DC4

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM454843	BDBM454843	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000523/LIG000523.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000523/LIG000523.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000523/LIG000523.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000523/LIG000523.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000523/LIG000523.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454843	IC50	1480 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454843	IC50	697 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454843	IC50	6370 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454843	IC50	697 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454843	IC50	6370 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454843	IC50	697 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454843	IC50	1480 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454843	IC50	6370 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454843	IC50	1480 nM	Low	DOI: 10.7270/Q20K2DC4	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454843	IC50	697 nM	Moderate	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454843	IC50	21600 nM	Low	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454843	IC50	6370 nM	Low	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454843	IC50	1480 nM	Low	DOI: 10.7270/Q2WD43MN	1