E3Docker 2.0

US10730870, Example 47

E3L019376

Internal ID: BDB019376

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB019376/BDB019376.sdf

Basic Properties

Compound ID

E3L019376

Internal ID

BDB019376

Molecular formula

C30H31N5O4S

Molecular weight

557.676000

Exact mass

557.209675

XLogP

3.2488

TPSA

126.6300

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 unknown 178.00000000 nM
8 activity record(s) imported

InChIKey

FLXRXNAKENRCSS-USZFVNFHSA-N

SMILES

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cccc(C#N)c3C2=O)cc1

Aliases

BDBM454884 (preferred) US10730870, Example 47 (source_name) BDBM454884 (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:BDBM454884	medium ; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454884	medium ; target=Cullin-2
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454884	medium ; target=Cullin-2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM454884	Open	-	10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem	CID122529195	Open	-

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](C(C)C)N2Cc3cccc(C#N)c3C2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB019376/BDB019376.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB019376/BDB019376.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB019376/BDB019376.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB019376/BDB019376.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB019376/BDB019376.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454884	IC50	339 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454884	IC50	178 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454884	IC50	339 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454884	IC50	178 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454884	IC50	178 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454884	IC50	339 nM	Moderate	DOI: 10.7270/Q20K2DC4	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454884	IC50	339 nM	Moderate	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454884	IC50	178 nM	Moderate	DOI: 10.7270/Q2WD43MN	1