E3Docker 2.0

BDBM560816

E3L026595

Internal ID: BDB026595

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB026595/BDB026595.sdf

Basic Properties

Compound ID

E3L026595

Internal ID

BDB026595

Molecular formula

C50H66N8O11S

Molecular weight

987.190000

Exact mass

986.457176

XLogP

4.2398

TPSA

212.4100

HBA / HBD

17 / 3

Rotatable bonds

Heavy atoms / rings

70 / 7

Activity summary

Kd unknown 75.00000000 nM
5 activity record(s) imported

InChIKey

SOZVQNBSCHJWEL-GJNBPEKBSA-N

SMILES

COc1ccc(COc2ccc3oc(N4CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3c2)nc1

Aliases

BDBM560816 (preferred) BDBM560816 (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:BDBM560816	medium ; target=von Hippel-Lindau disease tumor suppressor
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560816	medium ; target=von Hippel-Lindau disease tumor suppressor
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560816	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560816	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560816	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM560816	Open	-	10.7270/Q2NG4TWF

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(COc2ccc3oc(N4CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3c2)nc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026595/BDB026595.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026595/BDB026595.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026595/BDB026595.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026595/BDB026595.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026595/BDB026595.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM560816	Kd	75 nM	High	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor P62877 E3 ligase component	BindingDB:BDBM560816	Kd	75 nM	High	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM560816	Kd	75 nM	High	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor Q13617 E3 ligase component	BindingDB:BDBM560816	Kd	75 nM	High	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM560816	Kd	75 nM	High	DOI: 10.7270/Q2NG4TWF	1