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BDBM50045285

E3L044848

Internal ID: BDB044848

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044848/BDB044848.sdf

Basic Properties

Compound ID

E3L044848

Internal ID

BDB044848

Molecular formula

C33H52N4O7S3

Molecular weight

713.001000

Exact mass

712.299813

XLogP

2.5885

TPSA

157.3000

HBA / HBD

9 / 5

Rotatable bonds

Heavy atoms / rings

47 / 4

Activity summary

IC50 unknown 0.20000000 nM
1 activity record(s) imported

InChIKey

ZKQFFTQZNAYNHR-IIZANFQQSA-N

SMILES

C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1

Aliases

BDBM50045285 (preferred) (2S)-N-[(2S,3S,5S)-1-cyclohexyl-5-(1,3-dithian-2-yl)-3,5-dihydroxypentan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide (source_name) BDBM50045285 (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:BDBM50045285	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045285	Open	-	10.1021/jm00070a004 PMID: 8410973
PubChem	CID44321766	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044848/BDB044848.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044848/BDB044848.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044848/BDB044848.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044848/BDB044848.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044848/BDB044848.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045285	IC50	0.2 nM	Very high	DOI: 10.1021/jm00070a004 PMID: 8410973	1