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H-Pro-His-Pro-Phe-His-Phe-Phe-Val-Tyr-D-Lys-OH

E3L044315

Internal ID: BDB044315

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044315/BDB044315.sdf

Basic Properties

Compound ID

E3L044315

Internal ID

BDB044315

Molecular formula

C69H87N15O12

Molecular weight

1318.548000

Exact mass

1317.665863

XLogP

1.0854

TPSA

406.0500

HBA / HBD

15 / 14

Rotatable bonds

Heavy atoms / rings

96 / 8

Activity summary

IC50 unknown 10000.00000000 nM
1 activity record(s) imported

InChIKey

AIRMFERKNRDUKD-WPNIJPGZSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)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]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O

Aliases

BDBM50022938 (preferred) H-Pro-His-Pro-Phe-His-Phe-Phe-Val-Tyr-D-Lys-OH (source_name) BDBM50022938 (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:BDBM50022938	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022938	Open	-	10.1021/jm00402a022 PMID: 3290486
PubChem	CID44278393	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)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]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044315/BDB044315.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044315/BDB044315.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044315/BDB044315.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044315/BDB044315.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044315/BDB044315.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022938	IC50	10000 nM	Low	DOI: 10.1021/jm00402a022 PMID: 3290486	1