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Boc-His-Pro-Phe-His-Leu(OH)-Val-Ile-His-0H

E3L044538

Internal ID: BDB044538

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044538/BDB044538.sdf

Basic Properties

Compound ID

E3L044538

Internal ID

BDB044538

Molecular formula

C55H81N13O11

Molecular weight

1100.333000

Exact mass

1099.617850

XLogP

2.6348

TPSA

347.7100

HBA / HBD

13 / 11

Rotatable bonds

Heavy atoms / rings

79 / 5

Activity summary

IC50 unknown 0.70000000 nM
1 activity record(s) imported

InChIKey

XZAZZMPUCLUZOP-FLYLTXEFSA-N

SMILES

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

Aliases

BDBM50025908 (preferred) Boc-His-Pro-Phe-His-Leu(OH)-Val-Ile-His-0H (source_name) BDBM50025908 (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:BDBM50025908	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50025908	Open	-	10.1021/jm00381a001 PMID: 3882966
PubChem	CID44325066	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](CC(O)[C@H](CC(C)C)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)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044538/BDB044538.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044538/BDB044538.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044538/BDB044538.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044538/BDB044538.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044538/BDB044538.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50025908	IC50	0.7 nM	Very high	DOI: 10.1021/jm00381a001 PMID: 3882966	1