E3Docker 2.0

< Back to small molecule database

BDBM50023065

E3L044415

Internal ID: BDB044415

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044415/BDB044415.sdf

Basic Properties

Compound ID

E3L044415

Internal ID

BDB044415

Molecular formula

C31H51N3O7S

Molecular weight

609.830000

Exact mass

609.344772

XLogP

3.6565

TPSA

150.9000

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

42 / 2

Activity summary

IC50 unknown 76.00000000 nM
2 activity record(s) imported

InChIKey

AUNYAGQZDOFZMA-OXCFDMGDSA-N

SMILES

CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50023065 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023065 (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:BDBM50023065	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50023065	Open	-	10.1021/jm00393a008 PMID: 3309313
PubChem	CID13891140	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)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/BDB044415/BDB044415.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044415/BDB044415.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044415/BDB044415.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044415/BDB044415.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044415/BDB044415.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50023065	IC50	850 nM	Moderate	DOI: 10.1021/jm00393a008 PMID: 3309313	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023065	IC50	76 nM	High	DOI: 10.1021/jm00393a008 PMID: 3309313	1