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H-Pro-His-Pro-Phe-His-Phe-Phe-Ile-His-Lys-OH

E3L055244

Internal ID: BDB055244

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055244/BDB055244.sdf

Basic Properties

Compound ID

E3L055244

Internal ID

BDB055244

Molecular formula

C67H87N17O11

Molecular weight

1306.541000

Exact mass

1305.677097

XLogP

0.4930

TPSA

414.5000

HBA / HBD

15 / 14

Rotatable bonds

Heavy atoms / rings

95 / 8

Activity summary

Kd unknown 810.00000000 nM
1 activity record(s) imported

InChIKey

VOQRPADEWLBEBT-GUBPWTFESA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50406404 (preferred) H-Pro-His-Pro-Phe-His-Phe-Phe-Ile-His-Lys-OH (source_name) BDBM50406404 (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:BDBM50406404	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50406404	Open	-	10.1021/jm00170a006 PMID: 2197411
PubChem	CID16142490	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055244/BDB055244.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055244/BDB055244.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055244/BDB055244.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055244/BDB055244.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055244/BDB055244.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50406404	Kd	810 nM	Moderate	DOI: 10.1021/jm00170a006 PMID: 2197411	1