E3Docker 2.0

BDBM50006157

E3L043348

Internal ID: BDB043348

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043348/BDB043348.sdf

Basic Properties

Compound ID

E3L043348

Internal ID

BDB043348

Molecular formula

C41H70N4O6

Molecular weight

715.033000

Exact mass

714.529536

XLogP

5.7523

TPSA

129.2300

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

51 / 3

Activity summary

IC50 unknown 0.90000000 nM
4 activity record(s) imported

InChIKey

OBBRBRRENXVFRT-LQWITFIISA-N

SMILES

CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C

Aliases

BDBM50006157 (preferred) BDBM50006157 (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:BDBM50006157	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006157	Open	-	10.1021/jm00088a006; 10.1021/jm00088a007 PMID: 1588554; 1588555

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043348/BDB043348.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043348/BDB043348.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043348/BDB043348.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043348/BDB043348.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043348/BDB043348.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006157	IC50	8.7 nM	Very high	DOI: 10.1021/jm00088a007 PMID: 1588555	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006157	IC50	8.7 nM	Very high	DOI: 10.1021/jm00088a006 PMID: 1588554	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006157	IC50	1.8 nM	Very high	DOI: 10.1021/jm00088a007 PMID: 1588555	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006157	IC50	0.9 nM	Very high	DOI: 10.1021/jm00088a006 PMID: 1588554	1