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BDBM50042823

E3L044815

Internal ID: BDB044815

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044815/BDB044815.sdf

Basic Properties

Compound ID

E3L044815

Internal ID

BDB044815

Molecular formula

C32H57N7O6S2

Molecular weight

699.985000

Exact mass

699.381175

XLogP

1.1869

TPSA

181.0000

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

47 / 1

Activity summary

IC50 unknown 25.00000000 nM
1 activity record(s) imported

InChIKey

GBPRCFWBWHGSJH-BLVAWXTGSA-N

SMILES

CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C

Aliases

BDBM50042823 (preferred) N-(Dimethylsulfamoyl)-L-Phenylalanyl-N-[(1s,2s)-2-Hydroxy-4-{[(2s)-2-Methylbutyl]amino}-1-(2-Methylpropyl)-4-Oxobutyl]-N~6~-(Methylcarbamothioyl)-L-Lysinamide (source_name) BDBM50042823 (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:BDBM50042823	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50042823	Open	-	10.1021/jm00076a008 PMID: 8254610
PubChem	CID15018015	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044815/BDB044815.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044815/BDB044815.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044815/BDB044815.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044815/BDB044815.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044815/BDB044815.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50042823	IC50	25 nM	High	DOI: 10.1021/jm00076a008 PMID: 8254610	1