E3Docker 2.0

BDBM50077689

E3L045406

Internal ID: BDB045406

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045406/BDB045406.sdf

Basic Properties

Compound ID

E3L045406

Internal ID

BDB045406

Molecular formula

C32H35NO3

Molecular weight

481.636000

Exact mass

481.261694

XLogP

6.4878

TPSA

39.7200

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 5.00000000 nM
5 activity record(s) imported

InChIKey

SBQHXMHGXWOGFR-ZWXJPIIXSA-N

SMILES

c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1

Aliases

BDBM50077689 (preferred) (3R,4R)-4-{4-[3-(Benzyloxy)propoxy]phenyl}-3-(2-naphthylmethoxy)piperidine (source_name) BDBM50077689 (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:BDBM50077689	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50077689	Open	-	10.1016/s0960-894x(99)00196-1; 10.1016/s0960-894x(99)00195-x; 10.1021/jm901885s PMID: 10360745; 10360744; 20731374
PubChem	CID44602422	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045406/BDB045406.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045406/BDB045406.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045406/BDB045406.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045406/BDB045406.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045406/BDB045406.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50077689	IC50	1300 nM	Low	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077689	IC50	5 nM	Very high	DOI: 10.1016/s0960-894x(99)00196-1 PMID: 10360745	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077689	IC50	5 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077689	IC50	8 nM	Very high	DOI: 10.1016/s0960-894x(99)00195-x PMID: 10360744	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077689	IC50	1300 nM	Low	DOI: 10.1016/s0960-894x(99)00196-1 PMID: 10360745	1