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acetyl-Pro-His-Pro-Phe-His-Statine-Ile-His-Lys

E3L044369

Internal ID: BDB044369

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044369/BDB044369.sdf

Basic Properties

Compound ID

E3L044369

Internal ID

BDB044369

Molecular formula

C59H86N16O12

Molecular weight

1211.437000

Exact mass

1210.661112

XLogP

-0.4212

TPSA

413.9100

HBA / HBD

15 / 13

Rotatable bonds

Heavy atoms / rings

87 / 6

Activity summary

IC50 unknown 20.00000000 nM
1 activity record(s) imported

InChIKey

BQKHFXGIHSRFJR-LRMMTFMPSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)CC(O)C(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)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50022996 (preferred) acetyl-Pro-His-Pro-Phe-His-Statine-Ile-His-Lys (source_name) BDBM50022996 (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:BDBM50022996	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022996	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID44459589	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)CC(O)C(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)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044369/BDB044369.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044369/BDB044369.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044369/BDB044369.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044369/BDB044369.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044369/BDB044369.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022996	IC50	20 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1