E3Docker 2.0

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US11242344, Example 124.1

E3L023682

Internal ID: BDB023682

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023682/BDB023682.sdf

Basic Properties

Compound ID

E3L023682

Internal ID

BDB023682

Molecular formula

C26H31N5O4S

Molecular weight

509.632000

Exact mass

509.209675

XLogP

2.2248

TPSA

115.2000

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

Kd unknown 10100.00000000 nM
28 activity record(s) imported

InChIKey

KLRURTOFKMSXSW-QSLNHWLNSA-N

SMILES

CC(=O)N1CCCCC1C(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(-c3scnc3C)cc2)N1

Aliases

BDBM536187 (preferred) US11242344, Example 124.1 (source_name) BDBM536187 (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:BDBM536187	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536187	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536187	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536187	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572568	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCCCC1C(=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/BDB023682/BDB023682.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023682/BDB023682.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023682/BDB023682.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023682/BDB023682.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023682/BDB023682.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	IC50	54600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536187	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536187	IC50	32900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536187	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	IC50	32900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536187	IC50	32900 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536187	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536187	Kd	10100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536187	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	3 source records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536187	Kd	10100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536187	Kd	10100 nM	Low	DOI: 10.7270/Q2KW5K7X	1