E3Docker 2.0

< Back to small molecule database

BDBM50065660

E3L045213

Internal ID: BDB045213

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045213/BDB045213.sdf

Basic Properties

Compound ID

E3L045213

Internal ID

BDB045213

Molecular formula

C28H39N3O6

Molecular weight

513.635000

Exact mass

513.283886

XLogP

3.4755

TPSA

98.3600

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 30.00000000 nM
3 activity record(s) imported

InChIKey

WGHJKYWWSVIRLL-JYFHCDHNSA-N

SMILES

COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC

Aliases

BDBM50065660 (preferred) (3s,4s)-4-({[4-Methoxy-3-(3-Methoxypropoxy)benzoyl](Propan-2-Yl)amino}methyl)pyrrolidin-3-Yl Benzylcarbamate (source_name) BDBM50065660 (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:BDBM50065660	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50065660	Open	-	10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem	CID59271992	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045213/BDB045213.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045213/BDB045213.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045213/BDB045213.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045213/BDB045213.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045213/BDB045213.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50065660	IC50	40 nM	High	DOI: 10.1016/j.bmcl.2015.02.040 PMID: 25754490	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50065660	IC50	30 nM	High	DOI: 10.1016/j.bmcl.2015.02.040 PMID: 25754490	1