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BDBM50006858

E3L043443

Internal ID: BDB043443

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043443/BDB043443.sdf

Basic Properties

Compound ID

E3L043443

Internal ID

BDB043443

Molecular formula

C33H52N6O7S

Molecular weight

676.881000

Exact mass

676.361819

XLogP

1.4380

TPSA

185.9800

HBA / HBD

8 / 6

Rotatable bonds

Heavy atoms / rings

47 / 4

Activity summary

IC50 unknown 0.23000000 nM
1 activity record(s) imported

InChIKey

ZJDRDAKKIABCDV-STVCLKQXSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1

Aliases

BDBM50006858 (preferred) N-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50006858 (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:BDBM50006858	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006858	Open	-	10.1021/jm00092a006 PMID: 1635057
PubChem	CID15659179	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043443/BDB043443.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043443/BDB043443.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043443/BDB043443.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043443/BDB043443.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043443/BDB043443.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006858	IC50	0.23 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1