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BDBM50008520

E3L043522

Internal ID: BDB043522

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043522/BDB043522.sdf

Basic Properties

Compound ID

E3L043522

Internal ID

BDB043522

Molecular formula

C33H52N4O9S

Molecular weight

680.865000

Exact mass

680.345500

XLogP

0.4003

TPSA

222.1700

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 4.40000000 nM
5 activity record(s) imported

InChIKey

SEGJVTDZQVOHPV-BGYFKOBFSA-N

SMILES

CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Aliases

BDBM50008520 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentahydroxy-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50008520 (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:BDBM50008520	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50008520	Open	-	10.1021/jm00081a019 PMID: 1738148
PubChem	CID44368301	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043522/BDB043522.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043522/BDB043522.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043522/BDB043522.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043522/BDB043522.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043522/BDB043522.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50008520	IC50	11 nM	High	DOI: 10.1021/jm00081a019 PMID: 1738148	1
Renin P00797 E3 ligase component	BindingDB:BDBM50008520	IC50	4.4 nM	Very high	DOI: 10.1021/jm00081a019 PMID: 1738148	1
Renin P00797 E3 ligase component	BindingDB:BDBM50008520	IC50	100 nM	High	DOI: 10.1021/jm00081a019 PMID: 1738148	1
Renin P00797 E3 ligase component	BindingDB:BDBM50008520	IC50	110 nM	Moderate	DOI: 10.1021/jm00081a019 PMID: 1738148	1
Renin P00797 E3 ligase component	BindingDB:BDBM50008520	IC50	4.5 nM	Very high	DOI: 10.1021/jm00081a019 PMID: 1738148	1