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BDBM50022582

E3L044171

Internal ID: BDB044171

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044171/BDB044171.sdf

Basic Properties

Compound ID

E3L044171

Internal ID

BDB044171

Molecular formula

C39H63N5O6S

Molecular weight

730.029000

Exact mass

729.449906

XLogP

4.9039

TPSA

170.3500

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

51 / 3

Activity summary

IC50 unknown 0.40000000 nM
7 activity record(s) imported

InChIKey

GGKXIITZBSPCQP-ZPACJLJISA-N

SMILES

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

Aliases

BDBM50022582 (preferred) (2S,5S)-5-[[(2S)-2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50022582 (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:BDBM50022582	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022582	Open	-	10.1021/jm00117a027 PMID: 3137345
PubChem	CID44297462	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044171/BDB044171.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044171/BDB044171.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044171/BDB044171.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044171/BDB044171.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044171/BDB044171.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022582	IC50	3 nM	Very high	DOI: 10.1021/jm00117a027 PMID: 3137345	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022582	IC50	2 nM	Very high	DOI: 10.1021/jm00117a027 PMID: 3137345	3 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50022582	IC50	1 nM	Very high	DOI: 10.1021/jm00117a027 PMID: 3137345	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022582	IC50	0.4 nM	Very high	DOI: 10.1021/jm00117a027 PMID: 3137345	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022582	IC50	8200 nM	Low	DOI: 10.1021/jm00117a027 PMID: 3137345	1