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H-Pro-Trp(For)-Pro-Trp(For)-His-Nva(Ph)(Ph)-Ile-Phe-NH2

E3L044366

Internal ID: BDB044366

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044366/BDB044366.sdf

Basic Properties

Compound ID

E3L044366

Internal ID

BDB044366

Molecular formula

C66H77N13O10

Molecular weight

1212.423000

Exact mass

1211.591636

XLogP

2.8724

TPSA

322.7100

HBA / HBD

12 / 9

Rotatable bonds

Heavy atoms / rings

89 / 9

Activity summary

IC50 unknown 30.00000000 nM
1 activity record(s) imported

InChIKey

ISHOJMUWLCEBCW-PDNVURFPSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50022993 (preferred) H-Pro-Trp(For)-Pro-Trp(For)-His-Nva(Ph)(Ph)-Ile-Phe-NH2 (source_name) BDBM50022993 (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:BDBM50022993	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022993	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73347125	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044366/BDB044366.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044366/BDB044366.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044366/BDB044366.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044366/BDB044366.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044366/BDB044366.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022993	IC50	30 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1