E3Docker 2.0

US11242344, Example 113.1

E3L023725

Internal ID: BDB023725

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023725/BDB023725.sdf

Basic Properties

Compound ID

E3L023725

Internal ID

BDB023725

Molecular formula

C22H27BrN4O4

Molecular weight

491.386000

Exact mass

490.121567

XLogP

3.2531

TPSA

100.1900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Kd unknown 24100.00000000 nM
7 activity record(s) imported

InChIKey

WEBARINGELPABF-OZICTILFSA-N

SMILES

Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NOC(C)(c3ccc(Br)cc3)N2)C(C)C)on1

Aliases

BDBM536248 (preferred) US11242344, Example 113.1 (source_name) BDBM536248 (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:BDBM536248	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536248	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536248	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536248	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572666	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NOC(C)(c3ccc(Br)cc3)N2)C(C)C)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023725/BDB023725.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023725/BDB023725.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023725/BDB023725.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023725/BDB023725.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023725/BDB023725.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536248	IC50	96900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536248	IC50	70600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536248	IC50	70600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536248	IC50	70600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536248	Kd	24100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536248	Kd	24100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536248	Kd	24100 nM	Low	DOI: 10.7270/Q2KW5K7X	1