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BDBM239123

E3L011649

Internal ID: BDB011649

Activity data available Local docking-ready structure

Dock with Q9HCE7

Structure

/e3_file/ligand_db/generated/BDB011649/BDB011649.sdf

Basic Properties

Compound ID

E3L011649

Internal ID

BDB011649

Molecular formula

C26H40N4O5

Molecular weight

488.629000

Exact mass

488.299870

XLogP

4.8303

TPSA

100.5200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 290.00000000 nM
1 activity record(s) imported

InChIKey

PQYMHCJXFXWEBH-AQNXPRMDSA-N

SMILES

CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)C1

Aliases

BDBM239123 (preferred) 5-[(2R,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239123 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9HCE7	SMURF1;KIAA1625 E3 ubiquitin-protein ligase SMURF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM239123	medium ; target=E3 ubiquitin-protein ligase SMURF1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM239123	Open	-	10.7270/Q22V2F1F
PubChem	CID118511034	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011649/BDB011649.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011649/BDB011649.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011649/BDB011649.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011649/BDB011649.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011649/BDB011649.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239123	IC50	290 nM	Moderate	DOI: 10.7270/Q22V2F1F	1