E3Docker 2.0

Boc-Phe-Cys(Acm)-Trp-Leu-OMe

E3L043852

Internal ID: BDB043852

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043852/BDB043852.sdf

Basic Properties

Compound ID

E3L043852

Internal ID

BDB043852

Molecular formula

C38H52N6O8S

Molecular weight

752.935000

Exact mass

752.356734

XLogP

3.3467

TPSA

196.8200

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

53 / 3

Activity summary

IC50 unknown 40000.00000000 nM
2 activity record(s) imported

InChIKey

FCOYXQPFLLIZFE-YDPTYEFTSA-N

SMILES

COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50014131 (preferred) Boc-Phe-Cys(Acm)-Trp-Leu-OMe (source_name) BDBM50014131 (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:BDBM50014131	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014131	Open	-	10.1021/jm00171a034; 10.1021/jm00171a033 PMID: 2202829; 2202828
PubChem	CID44319816	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043852/BDB043852.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043852/BDB043852.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043852/BDB043852.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043852/BDB043852.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043852/BDB043852.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014131	IC50	40000 nM	Low	DOI: 10.1021/jm00171a033 PMID: 2202828	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014131	IC50	40000 nM	Low	DOI: 10.1021/jm00171a034 PMID: 2202829	1