E3Docker 2.0

US11242344, Example 101.3

E3L023673

Internal ID: BDB023673

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023673/BDB023673.sdf

Basic Properties

Compound ID

E3L023673

Internal ID

BDB023673

Molecular formula

C22H29BrN4O4

Molecular weight

493.402000

Exact mass

492.137218

XLogP

1.7052

TPSA

111.1000

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 > 200000.00000000 nM
6 activity record(s) imported

InChIKey

BXQUIQWJTNLTHH-WBYLCXCBSA-N

SMILES

CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C1=NC(=O)[C@](C)(c2ccc(Br)cc2)N1)C(C)(C)C

Aliases

BDBM536174 (preferred) US11242344, Example 101.3 (source_name) BDBM536174 (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:BDBM536174	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536174	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536174	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536174	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572374	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C1=NC(=O)[C@](C)(c2ccc(Br)cc2)N1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023673/BDB023673.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023673/BDB023673.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023673/BDB023673.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023673/BDB023673.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023673/BDB023673.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536174	IC50	>200000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536174	IC50	>200000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536174	IC50	>200000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536174	Kd	332000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536174	Kd	332000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536174	Kd	332000 nM	Low	DOI: 10.7270/Q2KW5K7X	1