E3Docker 2.0

US11242344, Example 110.4

E3L023718

Internal ID: BDB023718

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023718/BDB023718.sdf

Basic Properties

Compound ID

E3L023718

Internal ID

BDB023718

Molecular formula

C27H32N6O3S

Molecular weight

520.659000

Exact mass

520.225660

XLogP

2.9971

TPSA

112.7100

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 100000.00000000 nM
7 activity record(s) imported

InChIKey

HAPGPSOTLKJYEI-YHZQYDDPSA-N

SMILES

Cc1ncsc1-c1ccc([C@]2(C)NC([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cnn(C)c3)C(C)C)=NC2=O)cc1

Aliases

BDBM536238 (preferred) US11242344, Example 110.4 (source_name) BDBM536238 (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:BDBM536238	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536238	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536238	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536238	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572869	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc([C@]2(C)NC([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cnn(C)c3)C(C)C)=NC2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023718/BDB023718.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023718/BDB023718.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023718/BDB023718.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023718/BDB023718.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023718/BDB023718.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536238	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536238	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536238	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536238	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536238	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536238	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536238	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1