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Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro

E3L044568

Internal ID: BDB044568

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044568/BDB044568.sdf

Basic Properties

Compound ID

E3L044568

Internal ID

BDB044568

Molecular formula

C53H78N14O13

Molecular weight

1119.292000

Exact mass

1118.587279

XLogP

-1.5348

TPSA

419.0400

HBA / HBD

13 / 12

Rotatable bonds

Heavy atoms / rings

80 / 6

Activity summary

Ki unknown 800.00000000 nM
1 activity record(s) imported

InChIKey

RDZJYRCUGADIDN-AXPLDACSSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

Aliases

BDBM50027353 (preferred) Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro (source_name) BDBM50027353 (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:BDBM50027353	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50027353	Open	-	10.1021/jm00136a001 PMID: 6267277
PubChem	CID44346192	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044568/BDB044568.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044568/BDB044568.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044568/BDB044568.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044568/BDB044568.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044568/BDB044568.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50027353	Ki	800 nM	Moderate	DOI: 10.1021/jm00136a001 PMID: 6267277	1