E3Docker 2.0

US11242344, Example 139.1

E3L023740

Internal ID: BDB023740

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023740/BDB023740.sdf

Basic Properties

Compound ID

E3L023740

Internal ID

BDB023740

Molecular formula

C28H41BrN4O4Si

Molecular weight

605.650000

Exact mass

604.208044

XLogP

6.2826

TPSA

89.1900

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 10000.00000000 nM
4 activity record(s) imported

InChIKey

ZODMTQOCDYVPAH-ROGCHJSCSA-N

SMILES

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

Aliases

BDBM536271 (preferred) US11242344, Example 139.1 (source_name) BDBM536271 (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:BDBM536271	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536271	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536271	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536271	Open	-	10.7270/Q2KW5K7X
PubChem	CID162468871	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C(C(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)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/BDB023740/BDB023740.sdf	Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023740/BDB023740.mol2	Generated from canonical SMILES; repaired after batch conversion failure
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023740/BDB023740.pdbqt	Generated from canonical SMILES; repaired after batch conversion failure
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023740/BDB023740.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023740/BDB023740.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536271	IC50	10000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536271	IC50	21700 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536271	IC50	10000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536271	IC50	10000 nM	Low	DOI: 10.7270/Q2KW5K7X	1