E3Docker 2.0

Boc-Phe-His-Sta-Leu-phenylthylamide

E3L044436

Internal ID: BDB044436

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044436/BDB044436.sdf

Basic Properties

Compound ID

E3L044436

Internal ID

BDB044436

Molecular formula

C43H62N8O8

Molecular weight

819.017000

Exact mass

818.469061

XLogP

2.5986

TPSA

246.7300

HBA / HBD

9 / 8

Rotatable bonds

Heavy atoms / rings

59 / 3

Activity summary

Ki unknown 36.00000000 nM
6 activity record(s) imported

InChIKey

NFNRQMKMRMLZTP-KIKGKDENSA-N

SMILES

CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50023087 (preferred) Boc-Phe-His-Sta-Leu-phenylthylamide (source_name) BDBM50023087 (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:BDBM50023087	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50023087	Open	-	10.1021/jm00393a029 PMID: 3309316
PubChem	CID44297942	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(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/BDB044436/BDB044436.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044436/BDB044436.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044436/BDB044436.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044436/BDB044436.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044436/BDB044436.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50023087	Ki	36 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50023087	Ki	120 nM	Moderate	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023087	Ki	350 nM	Moderate	DOI: 10.1021/jm00393a029 PMID: 3309316	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50023087	Ki	119 nM	Moderate	DOI: 10.1021/jm00393a029 PMID: 3309316	1