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H-Pro-His-Pro-Phe-His-D-Nva(Ph)(Ph)-Val-Tyr-Lys-NH2

E3L055225

Internal ID: BDB055225

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055225/BDB055225.sdf

Basic Properties

Compound ID

E3L055225

Internal ID

BDB055225

Molecular formula

C62H83N15O10

Molecular weight

1198.441000

Exact mass

1197.644734

XLogP

0.5388

TPSA

382.7400

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

87 / 7

Activity summary

IC50 unknown 27.00000000 nM
1 activity record(s) imported

InChIKey

SLPHEEIIYGXLQD-LVBJKYAUSA-N

SMILES

CC(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O

Aliases

BDBM50405543 (preferred) H-Pro-His-Pro-Phe-His-D-Nva(Ph)(Ph)-Val-Tyr-Lys-NH2 (source_name) BDBM50405543 (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:BDBM50405543	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50405543	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID70694090	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055225/BDB055225.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055225/BDB055225.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055225/BDB055225.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055225/BDB055225.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055225/BDB055225.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50405543	IC50	27 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1