E3Docker 2.0

Enalkiren

E3L043393

Internal ID: BDB043393

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043393/BDB043393.sdf

Basic Properties

Compound ID

E3L043393

Internal ID

BDB043393

Molecular formula

C35H56N6O6

Molecular weight

656.869000

Exact mass

656.426134

XLogP

2.5236

TPSA

191.6900

HBA / HBD

8 / 7

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 0.75000000 nM
5 activity record(s) imported

InChIKey

KQXVERRYBYGQJZ-WRPDIKACSA-N

SMILES

COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1

Aliases

BDBM50006202 (preferred) Enalkiren (source_name) BDBM50006202 (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:BDBM50006202	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006202	Open	-	10.1021/jm00088a007; 10.1021/jm00056a005; 10.1021/jm00169a024; 10.1021/jm00111a002; 10.1021/jm00092a006 PMID: 1588555; 8474101; 2194033; 2066966; 1635057
PubChem	CID60594	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043393/BDB043393.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043393/BDB043393.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043393/BDB043393.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043393/BDB043393.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043393/BDB043393.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006202	IC50	14 nM	High	DOI: 10.1021/jm00169a024 PMID: 2194033	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006202	IC50	0.75 nM	Very high	DOI: 10.1021/jm00111a002 PMID: 2066966	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006202	IC50	2.3 nM	Very high	DOI: 10.1021/jm00088a007 PMID: 1588555	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006202	IC50	0.76 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006202	IC50	14 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1