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Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2

E3L044090

Internal ID: BDB044090

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044090/BDB044090.sdf

Basic Properties

Compound ID

E3L044090

Internal ID

BDB044090

Molecular formula

C54H74N12O9

Molecular weight

1035.261000

Exact mass

1034.570172

XLogP

1.5759

TPSA

315.5900

HBA / HBD

11 / 10

Rotatable bonds

Heavy atoms / rings

75 / 6

Activity summary

IC50 unknown 0.50000000 nM
1 activity record(s) imported

InChIKey

NPYRCTHITOIVLV-VEUFVCKOSA-N

SMILES

CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50021989 (preferred) Ac-His-Pro-Phe-His-ACHPA-Leu-Phe-NH2 (source_name) BDBM50021989 (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:BDBM50021989	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50021989	Open	-	10.1021/jm00117a003 PMID: 3045320
PubChem	CID44291252	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](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/BDB044090/BDB044090.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044090/BDB044090.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044090/BDB044090.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044090/BDB044090.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044090/BDB044090.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50021989	IC50	0.5 nM	Very high	DOI: 10.1021/jm00117a003 PMID: 3045320	1