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BDBM748321

E3L038777

Internal ID: BDB038777

Activity data available Local docking-ready structure

Dock with Q8IWV7 Dock with Q8IWV8

Structure

/e3_file/ligand_db/generated/BDB038777/BDB038777.sdf

Basic Properties

Compound ID

E3L038777

Internal ID

BDB038777

Molecular formula

C25H43N7O3

Molecular weight

489.665000

Exact mass

489.342738

XLogP

0.7038

TPSA

166.4300

HBA / HBD

5 / 6

Rotatable bonds

Heavy atoms / rings

35 / 1

Activity summary

Ki unknown 55000.00000000 nM
2 activity record(s) imported

InChIKey

RVZUFLPPLHZCLF-VMXMFDLUSA-N

SMILES

CCNC(=N)N(CC)CCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC

Aliases

BDBM748321 (preferred) (2S,3S)-2-[[(2S)-2-amino-5-[ethyl-(N'-ethylcarbamimidoyl)amino]pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (source_name) BDBM748321 (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:BDBM748321	medium ; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8	UBR2;C6orf133;KIAA0349 E3 ubiquitin-protein ligase UBR2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM748321	medium ; target=E3 ubiquitin-protein ligase UBR2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM748321	Open	-	10.7270/Q26D5ZKQ
PubChem	CID176780160	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCNC(=N)N(CC)CCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038777/BDB038777.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038777/BDB038777.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB038777/BDB038777.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB038777/BDB038777.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB038777/BDB038777.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UBR1 Q8IWV7 E3 ligase component	BindingDB:BDBM748321	Ki	55000 nM	Low	DOI: 10.7270/Q26D5ZKQ	1
E3 ubiquitin-protein ligase UBR2 Q8IWV8 E3 ligase component	BindingDB:BDBM748321	Ki	55000 nM	Low	DOI: 10.7270/Q26D5ZKQ	1