E3Docker 2.0

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US11242344, Example 133.3

E3L023727

Internal ID: BDB023727

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023727/BDB023727.sdf

Basic Properties

Compound ID

E3L023727

Internal ID

BDB023727

Molecular formula

C22H24BrF3N4O4

Molecular weight

545.356000

Exact mass

544.093302

XLogP

3.7955

TPSA

100.1900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Kd unknown 17400.00000000 nM
14 activity record(s) imported

InChIKey

QYHDCFRWZLANQW-VVTKKKPISA-N

SMILES

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

Aliases

BDBM536251 (preferred) US11242344, Example 133.3 (source_name) BDBM536251 (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:BDBM536251	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536251	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536251	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536251	Open	-	10.7270/Q2KW5K7X
PubChem	CID160552760	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(c3ccc(Br)cc3)(C(F)(F)F)N2)C(C)C)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023727/BDB023727.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023727/BDB023727.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023727/BDB023727.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023727/BDB023727.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023727/BDB023727.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536251	IC50	54900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536251	IC50	54900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	IC50	52300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536251	IC50	34400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	IC50	22600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	IC50	34400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536251	IC50	34400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	IC50	54900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	Kd	17400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536251	Kd	17400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536251	Kd	36300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536251	Kd	36300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536251	Kd	17400 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536251	Kd	36300 nM	Low	DOI: 10.7270/Q2KW5K7X	1