E3Docker 2.0

Zankiren

E3L044898

Internal ID: BDB044898

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044898/BDB044898.sdf

Basic Properties

Compound ID

E3L044898

Internal ID

BDB044898

Molecular formula

C35H55N5O6S2

Molecular weight

705.988000

Exact mass

705.359376

XLogP

2.8296

TPSA

152.1700

HBA / HBD

9 / 4

Rotatable bonds

Heavy atoms / rings

48 / 4

Activity summary

IC50 unknown 0.24000000 nM
6 activity record(s) imported

InChIKey

YFDSDRDMDDGDFC-HOQQKOLYSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1

Aliases

BDBM50046798 (preferred) Zankiren (source_name) BDBM50046798 (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:BDBM50046798	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50046798	Open	-	10.1021/jm00056a006; 10.1021/jm990412m; 10.1021/jm900022f PMID: 8474102; 10669559; 19358611
PubChem	CID3086652	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044898/BDB044898.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044898/BDB044898.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044898/BDB044898.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044898/BDB044898.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044898/BDB044898.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50046798	IC50	1.1 nM	Very high	DOI: 10.1021/jm900022f PMID: 19358611	1
Renin P00797 E3 ligase component	BindingDB:BDBM50046798	IC50	1.1 nM	Very high	DOI: 10.1021/jm00056a006 PMID: 8474102	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50046798	IC50	1.1 nM	Very high	DOI: 10.1021/jm990412m PMID: 10669559	1
Renin P00797 E3 ligase component	BindingDB:BDBM50046798	IC50	0.24 nM	Very high	DOI: 10.1021/jm00056a006 PMID: 8474102	1
Renin P00797 E3 ligase component	BindingDB:BDBM50046798	IC50	110 nM	Moderate	DOI: 10.1021/jm00056a006 PMID: 8474102	1