E3Docker 2.0

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US11242344, Example 102.2

E3L023678

Internal ID: BDB023678

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023678/BDB023678.sdf

Basic Properties

Compound ID

E3L023678

Internal ID

BDB023678

Molecular formula

C28H41BN4O6

Molecular weight

540.470000

Exact mass

540.311915

XLogP

1.2419

TPSA

129.5600

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

39 / 4

Activity summary

Kd unknown 10700.00000000 nM
12 activity record(s) imported

InChIKey

VPLHYGGQVCNXMG-KZLMFJTKSA-N

SMILES

CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1)C(C)(C)C

Aliases

BDBM536180 (preferred) US11242344, Example 102.2 (source_name) BDBM536180 (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:BDBM536180	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536180	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536180	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536180	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572725	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(B3OC(C)(C)C(C)(C)O3)cc2)N1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023678/BDB023678.sdf	Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023678/BDB023678.mol2	Generated from canonical SMILES; repaired after batch conversion failure
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023678/BDB023678.pdbqt	Generated from canonical SMILES; repaired after batch conversion failure
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023678/BDB023678.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023678/BDB023678.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536180	IC50	93100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536180	IC50	93100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536180	IC50	93100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536180	IC50	43300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536180	IC50	43300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536180	IC50	43300 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536180	Kd	10700 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536180	Kd	43800 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536180	Kd	43800 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536180	Kd	43800 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536180	Kd	10700 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536180	Kd	10700 nM	Low	DOI: 10.7270/Q2KW5K7X	1