E3Docker 2.0

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Pro-His-Pro-His-Phe-Phe-Val-Tyr

E3L044575

Internal ID: BDB044575

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044575/BDB044575.sdf

Basic Properties

Compound ID

E3L044575

Internal ID

BDB044575

Molecular formula

C63H75N13O11

Molecular weight

1190.373000

Exact mass

1189.570900

XLogP

1.4716

TPSA

350.9300

HBA / HBD

13 / 12

Rotatable bonds

Heavy atoms / rings

87 / 8

Activity summary

Ki unknown 1000.00000000 nM
1 activity record(s) imported

InChIKey

LZANPSMBIHLZRC-UNOFDIFTSA-N

SMILES

CC(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](Cc1ccc(O)cc1)C(=O)O

Aliases

BDBM50027361 (preferred) Pro-His-Pro-His-Phe-Phe-Val-Tyr (source_name) BDBM50027361 (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:BDBM50027361	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50027361	Open	-	10.1021/jm00136a001 PMID: 6267277
PubChem	CID44346213	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](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](Cc1ccc(O)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044575/BDB044575.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044575/BDB044575.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044575/BDB044575.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044575/BDB044575.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044575/BDB044575.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50027361	Ki	1000 nM	Moderate	DOI: 10.1021/jm00136a001 PMID: 6267277	1