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BDBM50006154

E3L043345

Internal ID: BDB043345

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043345/BDB043345.sdf

Basic Properties

Compound ID

E3L043345

Internal ID

BDB043345

Molecular formula

C36H60N2O7S

Molecular weight

664.950000

Exact mass

664.412123

XLogP

4.7398

TPSA

131.3900

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

46 / 3

Activity summary

IC50 unknown 770.00000000 nM
1 activity record(s) imported

InChIKey

AVIBNXOCHFWNOZ-CETRVKHXSA-N

SMILES

CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC[S+](C)[O-])CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C

Aliases

BDBM50006154 (preferred) (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methylsulfinylmethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (source_name) BDBM50006154 (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:BDBM50006154	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006154	Open	-	10.1021/jm00088a006 PMID: 1588554
PubChem	CID15172795	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC[S+](C)[O-])CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043345/BDB043345.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043345/BDB043345.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043345/BDB043345.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043345/BDB043345.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043345/BDB043345.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006154	IC50	770 nM	Moderate	DOI: 10.1021/jm00088a006 PMID: 1588554	1