E3Docker 2.0

BDBM50011230

E3L043669

Internal ID: BDB043669

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043669/BDB043669.sdf

Basic Properties

Compound ID

E3L043669

Internal ID

BDB043669

Molecular formula

C36H52N6O7

Molecular weight

680.847000

Exact mass

680.389748

XLogP

2.2120

TPSA

155.3300

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

49 / 5

Activity summary

IC50 unknown 7.40000000 nM
3 activity record(s) imported

InChIKey

ZVNAGIOSBBTQDF-QCZWDIFZSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O

Aliases

BDBM50011230 (preferred) BDBM50011230 (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:BDBM50011230	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50011230	Open	-	10.1021/jm00105a073; 10.1021/jm00056a005 PMID: 1992151; 8474101

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043669/BDB043669.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043669/BDB043669.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043669/BDB043669.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043669/BDB043669.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043669/BDB043669.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50011230	IC50	7.4 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50011230	IC50	58 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1