E3Docker 2.0

Boc-Phe-His-Sta-Leu-(-)-alpha-phenylthylamide

E3L044441

Internal ID: BDB044441

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044441/BDB044441.sdf

Basic Properties

Compound ID

E3L044441

Internal ID

BDB044441

Molecular formula

C48H65N7O7

Molecular weight

852.090000

Exact mass

851.494547

XLogP

5.4860

TPSA

203.6400

HBA / HBD

8 / 7

Rotatable bonds

Heavy atoms / rings

62 / 4

Activity summary

Ki unknown 20.00000000 nM
9 activity record(s) imported

InChIKey

RDIHBRMRBRGJRM-KNNFAOMSSA-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)NC(Cc1ccccc1)c1ccccc1

Aliases

BDBM50023092 (preferred) Boc-Phe-His-Sta-Leu-(-)-alpha-phenylthylamide (source_name) BDBM50023092 (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:BDBM50023092	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50023092	Open	-	10.1021/jm00393a029 PMID: 3309316
PubChem	CID44297960	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)NC(Cc1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044441/BDB044441.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044441/BDB044441.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044441/BDB044441.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044441/BDB044441.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044441/BDB044441.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	700 nM	Moderate	DOI: 10.1021/jm00393a029 PMID: 3309316	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	68 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	28 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	27 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	29 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	36 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023092	Ki	20 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1