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BDBM50022878

E3L044279

Internal ID: BDB044279

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044279/BDB044279.sdf

Basic Properties

Compound ID

E3L044279

Internal ID

BDB044279

Molecular formula

C30H43N3O5S

Molecular weight

557.757000

Exact mass

557.292342

XLogP

3.8571

TPSA

116.7600

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

39 / 2

Activity summary

IC50 unknown 170.00000000 nM
1 activity record(s) imported

InChIKey

MDMFKJWVPPVHPT-PZYJALBSSA-N

SMILES

CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50022878 (preferred) tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-propan-2-ylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50022878 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00797	REN Renin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50022878	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022878	Open	-	10.1021/jm00398a008 PMID: 3279206
PubChem	CID15601586	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044279/BDB044279.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044279/BDB044279.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044279/BDB044279.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044279/BDB044279.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044279/BDB044279.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022878	IC50	170 nM	Moderate	DOI: 10.1021/jm00398a008 PMID: 3279206	1