E3Docker 2.0

BDBM50006179

E3L043370

Internal ID: BDB043370

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043370/BDB043370.sdf

Basic Properties

Compound ID

E3L043370

Internal ID

BDB043370

Molecular formula

C43H70N6O6

Molecular weight

767.069000

Exact mass

766.535684

XLogP

5.2390

TPSA

147.0500

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

55 / 4

Activity summary

IC50 unknown 2.00000000 nM
5 activity record(s) imported

InChIKey

YVBYQUBEKLSQSW-HECCNADXSA-N

SMILES

CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C

Aliases

BDBM50006179 (preferred) BDBM50006179 (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:BDBM50006179	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006179	Open	-	10.1021/jm00088a007; 10.1021/jm00045a003 PMID: 1588555; 7932521

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043370/BDB043370.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043370/BDB043370.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043370/BDB043370.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043370/BDB043370.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043370/BDB043370.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006179	IC50	24 nM	High	DOI: 10.1021/jm00045a003 PMID: 7932521	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006179	IC50	330 nM	Moderate	DOI: 10.1021/jm00045a003 PMID: 7932521	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006179	IC50	7.6 nM	Very high	DOI: 10.1021/jm00045a003 PMID: 7932521	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006179	IC50	2 nM	Very high	DOI: 10.1021/jm00088a007 PMID: 1588555	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006179	IC50	7.6 nM	Very high	DOI: 10.1021/jm00088a007 PMID: 1588555	1