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BDBM50023077

E3L044426

Internal ID: BDB044426

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044426/BDB044426.sdf

Basic Properties

Compound ID

E3L044426

Internal ID

BDB044426

Molecular formula

C28H47N3O7S

Molecular weight

569.765000

Exact mass

569.313472

XLogP

2.7322

TPSA

150.9000

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

39 / 1

Activity summary

IC50 unknown 1600.00000000 nM
1 activity record(s) imported

InChIKey

SDSLMEAFLBLGEX-BIHRQFPBSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCS(=O)(=O)C(C)C

Aliases

BDBM50023077 (preferred) (1-{1-[2-Hydroxy-1-isobutyl-4-(propane-2-sulfonyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023077 (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:BDBM50023077	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50023077	Open	-	10.1021/jm00393a008 PMID: 3309313
PubChem	CID13891103	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCS(=O)(=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044426/BDB044426.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044426/BDB044426.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044426/BDB044426.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044426/BDB044426.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044426/BDB044426.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50023077	IC50	1600 nM	Low	DOI: 10.1021/jm00393a008 PMID: 3309313	1