E3Docker 2.0

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US11242344, Example 123.1

E3L023679

Internal ID: BDB023679

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023679/BDB023679.sdf

Basic Properties

Compound ID

E3L023679

Internal ID

BDB023679

Molecular formula

C31H33N5O4S

Molecular weight

571.703000

Exact mass

571.225326

XLogP

3.5044

TPSA

115.2000

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

41 / 6

Activity summary

Kd unknown 3980.00000000 nM
14 activity record(s) imported

InChIKey

ZERUXLRPTNAVAJ-HWSSKLHZSA-N

SMILES

Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)=NC2=O)cc1

Aliases

BDBM536183 (preferred) US11242344, Example 123.1 (source_name) BDBM536183 (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:BDBM536183	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536183	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536183	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536183	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572653	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)=NC2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023679/BDB023679.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023679/BDB023679.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023679/BDB023679.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023679/BDB023679.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023679/BDB023679.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536183	IC50	4680 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536183	IC50	4680 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	IC50	4680 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536183	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	IC50	5480 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536183	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536183	Kd	55600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536183	Kd	55600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	Kd	3980 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536183	Kd	3980 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536183	Kd	55600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536183	Kd	3980 nM	Low	DOI: 10.7270/Q2KW5K7X	1