E3Docker 2.0

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BDBM50027893

E3L044582

Internal ID: BDB044582

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044582/BDB044582.sdf

Basic Properties

Compound ID

E3L044582

Internal ID

BDB044582

Molecular formula

C24H39N3O5

Molecular weight

449.592000

Exact mass

449.288971

XLogP

1.5422

TPSA

130.7500

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

32 / 1

Activity summary

Ki unknown 95000.00000000 nM
4 activity record(s) imported

InChIKey

RCZVWNRAXBXPPY-FLQRSKGTSA-N

SMILES

COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(N)CC(C)C)C(C)C

Aliases

BDBM50027893 (preferred) (3S,5S)-methyl 2-[1-(4-amino-2-hydroxy-6-methylheptylcarboxamido)-2-methyl-propylcarboxamido]-3-phenyl-propanoate (source_name) BDBM50027893 (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:BDBM50027893	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50027893	Open	-	10.1021/jm00364a019 PMID: 6352942
PubChem	CID44282469	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(N)CC(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044582/BDB044582.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044582/BDB044582.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044582/BDB044582.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044582/BDB044582.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044582/BDB044582.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50027893	Ki	170000 nM	Low	DOI: 10.1021/jm00364a019 PMID: 6352942	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027893	Ki	95000 nM	Low	DOI: 10.1021/jm00364a019 PMID: 6352942	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027893	Ki	1180000 nM	Low	DOI: 10.1021/jm00364a019 PMID: 6352942	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027893	Ki	1600000 nM	Low	DOI: 10.1021/jm00364a019 PMID: 6352942	1