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BDBM748338

E3L038794

Internal ID: BDB038794

Activity data available Local docking-ready structure

Dock with Q8IWV7 Dock with Q8IWV8

Structure

/e3_file/ligand_db/generated/BDB038794/BDB038794.sdf

Basic Properties

Compound ID

E3L038794

Internal ID

BDB038794

Molecular formula

C21H32F3N7O3

Molecular weight

487.527000

Exact mass

487.251873

XLogP

-0.1369

TPSA

189.2100

HBA / HBD

5 / 7

Rotatable bonds

Heavy atoms / rings

34 / 1

Activity summary

Ki < 1000.00000000 nM
2 activity record(s) imported

InChIKey

SEDUFYWKLCXXLQ-QJIWQAPWSA-N

SMILES

CC(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(F)(F)F

Aliases

BDBM748338 (preferred) (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoro-4-methylpentanamide (source_name) BDBM748338 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q8IWV7	UBR1 E3 ubiquitin-protein ligase UBR1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM748338	medium ; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8	UBR2;C6orf133;KIAA0349 E3 ubiquitin-protein ligase UBR2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM748338	medium ; target=E3 ubiquitin-protein ligase UBR2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM748338	Open	-	10.7270/Q26D5ZKQ
PubChem	CID176780156	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(F)(F)F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038794/BDB038794.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038794/BDB038794.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038794/BDB038794.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB038794/BDB038794.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB038794/BDB038794.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UBR1 Q8IWV7 E3 ligase component	BindingDB:BDBM748338	Ki	<1000 nM	Uncertain	DOI: 10.7270/Q26D5ZKQ	1
E3 ubiquitin-protein ligase UBR2 Q8IWV8 E3 ligase component	BindingDB:BDBM748338	Ki	<1000 nM	Uncertain	DOI: 10.7270/Q26D5ZKQ	1