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BDBM50017785

E3L043959

Internal ID: BDB043959

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043959/BDB043959.sdf

Basic Properties

Compound ID

E3L043959

Internal ID

BDB043959

Molecular formula

C32H46N8O5

Molecular weight

622.771000

Exact mass

622.359117

XLogP

4.2556

TPSA

194.2000

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 55.00000000 nM
1 activity record(s) imported

InChIKey

PCEIHHFYEOOESP-WXIAYYLYSA-N

SMILES

C=C(CN=[N+]=[N-])[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50017785 (preferred) {1-[1-(3-Azidomethyl-1-cyclohexylmethyl-2-hydroxy-but-3-enylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50017785 (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:BDBM50017785	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50017785	Open	-	10.1021/jm00126a038 PMID: 2657067
PubChem	CID44278243	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C(CN=[N+]=[N-])[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)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/BDB043959/BDB043959.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043959/BDB043959.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043959/BDB043959.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043959/BDB043959.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043959/BDB043959.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50017785	IC50	55 nM	High	DOI: 10.1021/jm00126a038 PMID: 2657067	1