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Iva-His-Pro-Phe-His-Sta-Ile-Phe-NH2

E3L044535

Internal ID: BDB044535

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044535/BDB044535.sdf

Basic Properties

Compound ID

E3L044535

Internal ID

BDB044535

Molecular formula

C54H76N12O9

Molecular weight

1037.277000

Exact mass

1036.585822

XLogP

1.6778

TPSA

315.5900

HBA / HBD

11 / 10

Rotatable bonds

Heavy atoms / rings

75 / 5

Activity summary

Kd unknown 1.70000000 nM
2 activity record(s) imported

InChIKey

HKZWAXSJPKFYMZ-QAYKRGTFSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50025900 (preferred) Iva-His-Pro-Phe-His-Sta-Ile-Phe-NH2 (source_name) BDBM50025900 (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:BDBM50025900	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50025900	Open	-	10.1021/jm00381a001; 10.1021/jm00170a006 PMID: 3882966; 2197411
PubChem	CID44324785	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)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044535/BDB044535.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044535/BDB044535.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044535/BDB044535.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044535/BDB044535.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044535/BDB044535.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50025900	IC50	1.9 nM	Very high	DOI: 10.1021/jm00381a001 PMID: 3882966	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025900	Kd	1.7 nM	Very high	DOI: 10.1021/jm00170a006 PMID: 2197411	1