E3Docker 2.0

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H-Pro-His-Pro-Phe-His-Nva(Ph)-Ile-His-Lys-Me

E3L055226

Internal ID: BDB055226

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055226/BDB055226.sdf

Basic Properties

Compound ID

E3L055226

Internal ID

BDB055226

Molecular formula

C61H84N16O9

Molecular weight

1185.446000

Exact mass

1184.660718

XLogP

1.0501

TPSA

365.1700

HBA / HBD

14 / 12

Rotatable bonds

Heavy atoms / rings

86 / 7

Activity summary

IC50 unknown 30.00000000 nM
1 activity record(s) imported

InChIKey

HDJDONYPPZIQLA-YONABWIWSA-N

SMILES

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

Aliases

BDBM50405544 (preferred) H-Pro-His-Pro-Phe-His-Nva(Ph)-Ile-His-Lys-Me (source_name) BDBM50405544 (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:BDBM50405544	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50405544	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID70685711	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](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](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(C)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055226/BDB055226.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055226/BDB055226.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055226/BDB055226.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055226/BDB055226.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055226/BDB055226.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50405544	IC50	30 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1