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Pro-His-Pro-Phe-His-Statine-Val-Tyr-NH2

E3L044091

Internal ID: BDB044091

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044091/BDB044091.sdf

Basic Properties

Compound ID

E3L044091

Internal ID

BDB044091

Molecular formula

C59H84N14O12

Molecular weight

1181.407000

Exact mass

1180.639314

XLogP

-0.0877

TPSA

397.1800

HBA / HBD

15 / 14

Rotatable bonds

Heavy atoms / rings

85 / 6

Activity summary

IC50 unknown 10.00000000 nM
5 activity record(s) imported

InChIKey

AACGSANRMWSOFJ-VOSVLFMFSA-N

SMILES

CC(C)C[C@H](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@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C

Aliases

BDBM50022000 (preferred) Pro-His-Pro-Phe-His-Statine-Val-Tyr-NH2 (source_name) BDBM50022000 (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:BDBM50022000	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022000	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73351709	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](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@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044091/BDB044091.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044091/BDB044091.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044091/BDB044091.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044091/BDB044091.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044091/BDB044091.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022000	IC50	10 nM	Very high	DOI: 10.1021/jm00391a005 PMID: 3302256	3 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50022000	IC50	37 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022000	IC50	100 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1