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BOC-Phe-His-Leu-psi-[CHOHCH2]Val-Ile-His-OH

E3L043656

Internal ID: BDB043656

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043656/BDB043656.sdf

Basic Properties

Compound ID

E3L043656

Internal ID

BDB043656

Molecular formula

C44H67N9O9

Molecular weight

866.074000

Exact mass

865.506175

XLogP

3.1932

TPSA

269.6200

HBA / HBD

10 / 9

Rotatable bonds

Heavy atoms / rings

62 / 3

Activity summary

IC50 unknown 2.40000000 nM
1 activity record(s) imported

InChIKey

NJVQLRCYVPVJIW-IFUGPJDHSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

Aliases

BDBM50010433 (preferred) BOC-Phe-His-Leu-psi-[CHOHCH2]Val-Ile-His-OH (source_name) BDBM50010433 (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:BDBM50010433	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50010433	Open	-	10.1021/jm00115a016 PMID: 1956045
PubChem	CID44340209	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](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)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/BDB043656/BDB043656.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043656/BDB043656.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043656/BDB043656.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043656/BDB043656.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043656/BDB043656.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50010433	IC50	2.4 nM	Very high	DOI: 10.1021/jm00115a016 PMID: 1956045	1