E3Docker 2.0

BDBM50014047

E3L043794

Internal ID: BDB043794

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043794/BDB043794.sdf

Basic Properties

Compound ID

E3L043794

Internal ID

BDB043794

Molecular formula

C34H51N5O6

Molecular weight

625.811000

Exact mass

625.383934

XLogP

3.8141

TPSA

154.6700

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

45 / 4

Activity summary

IC50 unknown 1.20000000 nM
2 activity record(s) imported

InChIKey

KTWUOCBXSLEVFU-RDUBVWNMSA-N

SMILES

C[C@@H]1CO[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1

Aliases

BDBM50014047 (preferred) BDBM50014047 (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:BDBM50014047	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014047	Open	-	10.1021/jm00168a009 PMID: 2187994

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CO[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043794/BDB043794.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043794/BDB043794.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043794/BDB043794.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043794/BDB043794.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043794/BDB043794.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014047	IC50	3 nM	Very high	DOI: 10.1021/jm00168a009 PMID: 2187994	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014047	IC50	1.2 nM	Very high	DOI: 10.1021/jm00168a009 PMID: 2187994	1