E3Docker 2.0

< Back to small molecule database

Boc-alpha-MePro-Phe-His-Leu si[CHOHCH2]Val-Ile-Amp

E3L044527

Internal ID: BDB044527

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044527/BDB044527.sdf

Basic Properties

Compound ID

E3L044527

Internal ID

BDB044527

Molecular formula

C50H76N10O8

Molecular weight

945.220000

Exact mass

944.584759

XLogP

3.7024

TPSA

248.8700

HBA / HBD

11 / 8

Rotatable bonds

Heavy atoms / rings

68 / 4

Activity summary

IC50 unknown 1.60000000 nM
1 activity record(s) imported

InChIKey

QQZMWHRPVNRMTA-QAEMXDFFSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1

Aliases

BDBM50024214 (preferred) Boc-alpha-MePro-Phe-His-Leu si[CHOHCH2]Val-Ile-Amp (source_name) BDBM50024214 (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:BDBM50024214	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50024214	Open	-	10.1021/jm00386a016 PMID: 3546690
PubChem	CID90663440	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](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044527/BDB044527.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044527/BDB044527.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044527/BDB044527.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044527/BDB044527.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044527/BDB044527.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50024214	IC50	1.6 nM	Very high	DOI: 10.1021/jm00386a016 PMID: 3546690	1