E3Docker 2.0

US11242344, Example 102.1

E3L023676

Internal ID: BDB023676

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023676/BDB023676.sdf

Basic Properties

Compound ID

E3L023676

Internal ID

BDB023676

Molecular formula

C26H33N5O4S

Molecular weight

511.648000

Exact mass

511.225326

XLogP

2.3746

TPSA

123.9900

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

Kd unknown 1960.00000000 nM
6 activity record(s) imported

InChIKey

VFYPZYMRUSSPCB-PFEPVGRASA-N

SMILES

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

Aliases

BDBM536178 (preferred) US11242344, Example 102.1 (source_name) BDBM536178 (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:BDBM536178	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536178	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536178	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536178	Open	-	10.7270/Q2KW5K7X
PubChem	CID162468903	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(-c3scnc3C)cc2)N1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023676/BDB023676.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023676/BDB023676.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023676/BDB023676.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023676/BDB023676.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023676/BDB023676.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536178	IC50	6170 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536178	IC50	6170 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536178	IC50	6170 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536178	Kd	1960 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536178	Kd	1960 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536178	Kd	1960 nM	Low	DOI: 10.7270/Q2KW5K7X	1