E3Docker 2.0

Remikiren

E3L045386

Internal ID: BDB045386

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045386/BDB045386.sdf

Basic Properties

Compound ID

E3L045386

Internal ID

BDB045386

Molecular formula

C33H50N4O6S

Molecular weight

630.852000

Exact mass

630.345106

XLogP

3.0962

TPSA

161.4800

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

44 / 4

Activity summary

IC50 unknown 0.02500000 nM
4 activity record(s) imported

InChIKey

UXIGZRQVLGFTOU-VQXQMPIVSA-N

SMILES

CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1

Aliases

BDBM50077669 (preferred) Remikiren (source_name) BDBM50077669 (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:BDBM50077669	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50077669	Open	-	10.1021/jm990412m; 10.1016/s0960-894x(99)00195-x; 10.1016/j.ejmech.2011.03.035; 10.1021/acs.jmedchem.8b01732 PMID: 10669559; 10360744; 21497958; 31188592
PubChem	CID6324659	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045386/BDB045386.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045386/BDB045386.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045386/BDB045386.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045386/BDB045386.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045386/BDB045386.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50077669	IC50	1 nM	Very high	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077669	IC50	0.025 nM	Very high	DOI: 10.1016/s0960-894x(99)00195-x PMID: 10360744	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077669	Kd	0.131 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01732 PMID: 31188592	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077669	Ki	0.7 nM	Very high	DOI: 10.1021/jm990412m PMID: 10669559	1