E3Docker 2.0

US11242344, Example 121.1

E3L023674

Internal ID: BDB023674

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023674/BDB023674.sdf

Basic Properties

Compound ID

E3L023674

Internal ID

BDB023674

Molecular formula

C25H29N5O4S

Molecular weight

495.605000

Exact mass

495.194025

XLogP

1.8347

TPSA

115.2000

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

Kd unknown 29200.00000000 nM
10 activity record(s) imported

InChIKey

HMFVCLHXOSUBSF-CZXSMGFXSA-N

SMILES

CC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(-c3scnc3C)cc2)N1

Aliases

BDBM536175 (preferred) US11242344, Example 121.1 (source_name) BDBM536175 (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:BDBM536175	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536175	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536175	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536175	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572358	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(-c3scnc3C)cc2)N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023674/BDB023674.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023674/BDB023674.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023674/BDB023674.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023674/BDB023674.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023674/BDB023674.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536175	IC50	65500 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536175	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536175	IC50	65500 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536175	IC50	65500 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536175	Kd	29200 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536175	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536175	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536175	Kd	29200 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536175	Kd	29200 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536175	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1