E3Docker 2.0

Isovaleryl-phe-nle-sta-ala-sta-OH

E3L044499

Internal ID: BDB044499

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044499/BDB044499.sdf

Basic Properties

Compound ID

E3L044499

Internal ID

BDB044499

Molecular formula

C39H65N5O9

Molecular weight

747.975000

Exact mass

747.478229

XLogP

2.5881

TPSA

223.2600

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

53 / 1

Activity summary

IC50 unknown 18.00000000 nM
6 activity record(s) imported

InChIKey

WHOPFGFKWFYQSR-VJBGVNKVSA-N

SMILES

CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O

Aliases

BDBM50024167 (preferred) Isovaleryl-phe-nle-sta-ala-sta-OH (source_name) BDBM50024167 (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:BDBM50024167	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50024167	Open	-	10.1021/jm00157a006; 10.1021/jm00395a018 PMID: 3543358; 3316655
PubChem	CID13605353	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044499/BDB044499.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044499/BDB044499.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044499/BDB044499.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044499/BDB044499.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044499/BDB044499.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	28 nM	High	DOI: 10.1021/jm00395a018 PMID: 3316655	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	18 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	48 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	280 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	28 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024167	IC50	53 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1