E3Docker 2.0

US11242344, Example 1003.1

E3L023745

Internal ID: BDB023745

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023745/BDB023745.sdf

Basic Properties

Compound ID

E3L023745

Internal ID

BDB023745

Molecular formula

C57H64N6O9S

Molecular weight

1009.239000

Exact mass

1008.445549

XLogP

9.0393

TPSA

189.1500

HBA / HBD

13 / 3

Rotatable bonds

Heavy atoms / rings

73 / 8

Activity summary

Kd unknown 67100.00000000 nM
7 activity record(s) imported

InChIKey

YNNSZAHUAIODTC-HJTABLSOSA-N

SMILES

CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCOCCOc2cc([C@H](C(=O)N3C[C@H](O)C[C@H]3C3=NC(=O)[C@](C)(c4ccc(-c5scnc5C)cc4)N3)C(C)C)on2)cc1)c1ccccc1

Aliases

BDBM536283 (preferred) US11242344, Example 1003.1 (source_name) BDBM536283 (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:BDBM536283	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536283	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536283	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536283	Open	-	10.7270/Q2KW5K7X
PubChem	CID161964412	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCOCCOc2cc([C@H](C(=O)N3C[C@H](O)C[C@H]3C3=NC(=O)[C@](C)(c4ccc(-c5scnc5C)cc4)N3)C(C)C)on2)cc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023745/BDB023745.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023745/BDB023745.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023745/BDB023745.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023745/BDB023745.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023745/BDB023745.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536283	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536283	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536283	IC50	400000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536283	IC50	100000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536283	Kd	67100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536283	Kd	67100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536283	Kd	67100 nM	Low	DOI: 10.7270/Q2KW5K7X	1