E3Docker 2.0

BDBM560705

E3L026581

Internal ID: BDB026581

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB026581/BDB026581.sdf

Basic Properties

Compound ID

E3L026581

Internal ID

BDB026581

Molecular formula

C47H53N9O10S

Molecular weight

936.061000

Exact mass

935.363610

XLogP

4.2789

TPSA

242.2300

HBA / HBD

15 / 4

Rotatable bonds

Heavy atoms / rings

67 / 7

Activity summary

Kd unknown 300.00000000 nM
5 activity record(s) imported

InChIKey

GETBPQCIIYMOJH-DDMJSYEZSA-N

SMILES

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1

Aliases

BDBM560705 (preferred) BDBM560705 (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:BDBM560705	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:BDBM560705	medium ; target=von Hippel-Lindau disease tumor suppressor
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560705	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560705	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM560705	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM560705	Open	-	10.7270/Q2NG4TWF

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026581/BDB026581.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026581/BDB026581.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB026581/BDB026581.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026581/BDB026581.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB026581/BDB026581.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor P62877 E3 ligase component	BindingDB:BDBM560705	Kd	300 nM	Moderate	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor Q13617 E3 ligase component	BindingDB:BDBM560705	Kd	300 nM	Moderate	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM560705	Kd	300 nM	Moderate	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM560705	Kd	300 nM	Moderate	DOI: 10.7270/Q2NG4TWF	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM560705	Kd	300 nM	Moderate	DOI: 10.7270/Q2NG4TWF	1