E3Docker 2.0

< Back to small molecule database

US11242344, Example 125.1

E3L023687

Internal ID: BDB023687

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023687/BDB023687.sdf

Basic Properties

Compound ID

E3L023687

Internal ID

BDB023687

Molecular formula

C26H33N5O5S2

Molecular weight

559.714000

Exact mass

559.192311

XLogP

1.8839

TPSA

132.2700

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

Kd unknown 14700.00000000 nM
28 activity record(s) imported

InChIKey

UOIWPPUAKKAFSI-ROLHBMJTSA-N

SMILES

Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)C3N(S(C)(=O)=O)CCC3(C)C)=NC2=O)cc1

Aliases

BDBM536195 (preferred) US11242344, Example 125.1 (source_name) BDBM536195 (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:BDBM536195	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536195	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536195	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536195	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572361	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)C3N(S(C)(=O)=O)CCC3(C)C)=NC2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023687/BDB023687.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023687/BDB023687.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023687/BDB023687.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023687/BDB023687.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023687/BDB023687.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536195	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536195	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536195	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	4 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536195	IC50	179000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536195	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536195	IC50	179000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536195	IC50	179000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536195	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536195	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536195	Kd	14700 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536195	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536195	Kd	14700 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536195	Kd	14700 nM	Low	DOI: 10.7270/Q2KW5K7X	1