E3Docker 2.0

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US11242344, Example 1005.1

E3L023755

Internal ID: BDB023755

Activity data available Local docking-ready structure

Dock with P40337 Dock with Q15369 Dock with Q15370

Structure

/e3_file/ligand_db/generated/BDB023755/BDB023755.sdf

Basic Properties

Compound ID

E3L023755

Internal ID

BDB023755

Molecular formula

C58H68F2N10O8S2

Molecular weight

1135.374000

Exact mass

1134.463108

XLogP

8.0121

TPSA

241.1500

HBA / HBD

13 / 5

Rotatable bonds

Heavy atoms / rings

80 / 9

Activity summary

IC50 unknown 64600.00000000 nM
4 activity record(s) imported

InChIKey

HHQFIKPEYIINFS-BXRAFSRASA-N

SMILES

Cc1ncsc1-c1ccc([C@]2(C)NC([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)C(C)(C)C)=NC2=O)cc1

Aliases

BDBM536299 (preferred) US11242344, Example 1005.1 (source_name) BDBM536299 (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:BDBM536299	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536299	medium ; target=von Hippel-Lindau disease tumor suppressor
Q15370	ELOB;TCEB2 Elongin-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM536299	medium ; target=von Hippel-Lindau disease tumor suppressor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM536299	Open	-	10.7270/Q2KW5K7X
PubChem	CID142572383	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncsc1-c1ccc([C@]2(C)NC([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)C(C)(C)C)=NC2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023755/BDB023755.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023755/BDB023755.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023755/BDB023755.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023755/BDB023755.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023755/BDB023755.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
von Hippel-Lindau disease tumor suppressor Q15370 E3 ligase component	BindingDB:BDBM536299	IC50	255000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536299	IC50	255000 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM536299	IC50	64600 nM	Low	DOI: 10.7270/Q2KW5K7X	1
von Hippel-Lindau disease tumor suppressor Q15369 E3 ligase component	BindingDB:BDBM536299	IC50	255000 nM	Low	DOI: 10.7270/Q2KW5K7X	1