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H-D-Pro-His-D-Pro-Phe-His-Phe-Phe-aIle-His-D-Lys-OH

E3L054243

Internal ID: BDB054243

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054243/BDB054243.sdf

Basic Properties

Compound ID

E3L054243

Internal ID

BDB054243

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

IC50 unknown 170000.00000000 nM
1 activity record(s) imported

InChIKey

VOQRPADEWLBEBT-OFFDLOKFSA-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

BDBM50367715 (preferred) H-D-Pro-His-D-Pro-Phe-His-Phe-Phe-aIle-His-D-Lys-OH (source_name) BDBM50367715 (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:BDBM50367715	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50367715	Open	-	10.1021/jm00402a022 PMID: 3290486
PubChem	CID56661194	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/BDB054243/BDB054243.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054243/BDB054243.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054243/BDB054243.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054243/BDB054243.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054243/BDB054243.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50367715	IC50	170000 nM	Low	DOI: 10.1021/jm00402a022 PMID: 3290486	1