E3Docker 2.0

US11242344, Example 136.1

E3L023734

Internal ID: BDB023734

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB023734/BDB023734.sdf

Basic Properties

Compound ID

E3L023734

Internal ID

BDB023734

Molecular formula

C20H32N4O3

Molecular weight

376.501000

Exact mass

376.247441

XLogP

2.2433

TPSA

90.9600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 unknown 77100.00000000 nM
7 activity record(s) imported

InChIKey

RMPVDBRTXPUCMQ-VQCLRJIVSA-N

SMILES

Cc1cc(C(C(=O)N2C[C@H](O)CC2C2=NC(C)(C)C(C)(C)N2)C(C)C)on1

Aliases

BDBM536263 (preferred) US11242344, Example 136.1 (source_name) BDBM536263 (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:BDBM536263	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536263	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536263	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536263	Open	-	10.7270/Q2KW5K7X
PubChem	CID160668480	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)CC2C2=NC(C)(C)C(C)(C)N2)C(C)C)on1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023734/BDB023734.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023734/BDB023734.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023734/BDB023734.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023734/BDB023734.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023734/BDB023734.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536263	IC50	93600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536263	IC50	93600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536263	IC50	77100 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536263	IC50	93600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536263	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536263	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536263	Kd	150000 nM	Low	DOI: 10.7270/Q2KW5K7X	1