E3Docker 2.0

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Pro-His-Pro-Phe-His-Statine-Ile-His-Lys

E3L044350

Internal ID: BDB044350

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044350/BDB044350.sdf

Basic Properties

Compound ID

E3L044350

Internal ID

BDB044350

Molecular formula

C57H84N16O11

Molecular weight

1169.400000

Exact mass

1168.650548

XLogP

-0.6801

TPSA

405.6300

HBA / HBD

15 / 14

Rotatable bonds

Heavy atoms / rings

84 / 6

Activity summary

IC50 unknown 8.00000000 nM
5 activity record(s) imported

InChIKey

XTEXKANGLALXRB-UAUAYLGKSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50022977 (preferred) Pro-His-Pro-Phe-His-Statine-Ile-His-Lys (source_name) BDBM50022977 (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:BDBM50022977	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022977	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73345602	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[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044350/BDB044350.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044350/BDB044350.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044350/BDB044350.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044350/BDB044350.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044350/BDB044350.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022977	IC50	2000 nM	Low	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022977	IC50	8 nM	Very high	DOI: 10.1021/jm00391a005 PMID: 3302256	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50022977	IC50	500 nM	Moderate	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022977	IC50	1250 nM	Low	DOI: 10.1021/jm00391a005 PMID: 3302256	1