E3Docker 2.0

US11242344, Example 104.4

E3L023689

Internal ID: BDB023689

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023689/BDB023689.sdf

Basic Properties

Compound ID

E3L023689

Internal ID

BDB023689

Molecular formula

C27H31N5O4S

Molecular weight

521.643000

Exact mass

521.209675

XLogP

3.5600

TPSA

120.9200

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

Kd unknown 171.00000000 nM
6 activity record(s) imported

InChIKey

FSKZKSWIQLYFSC-ZXHNHYDWSA-N

SMILES

Cc1cc(C(C(=O)N2C[C@H](O)C[C@@H]2C2=NC(=O)[C@@](C)(c3ccc(-c4scnc4C)cc3)N2)C(C)C)on1

Aliases

BDBM536198 (preferred) US11242344, Example 104.4 (source_name) BDBM536198 (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:BDBM536198	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536198	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536198	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536198	Open	-	10.7270/Q2KW5K7X
PubChem	CID163407777	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C(C(=O)N2C[C@H](O)C[C@@H]2C2=NC(=O)[C@@](C)(c3ccc(-c4scnc4C)cc3)N2)C(C)C)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023689/BDB023689.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023689/BDB023689.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023689/BDB023689.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023689/BDB023689.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023689/BDB023689.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536198	IC50	422 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536198	IC50	422 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536198	IC50	422 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536198	Kd	171 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536198	Kd	171 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536198	Kd	171 nM	Moderate	DOI: 10.7270/Q2KW5K7X	1