E3Docker 2.0

BDBM50016033

E3L043893

Internal ID: BDB043893

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043893/BDB043893.sdf

Basic Properties

Compound ID

E3L043893

Internal ID

BDB043893

Molecular formula

C41H59N7O7

Molecular weight

761.965000

Exact mass

761.447597

XLogP

3.7022

TPSA

203.6400

HBA / HBD

8 / 7

Rotatable bonds

Heavy atoms / rings

55 / 3

Activity summary

IC50 unknown 5.70000000 nM
7 activity record(s) imported

InChIKey

AJSUGOHRKILWCK-ZZTWKDBPSA-N

SMILES

CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1

Aliases

BDBM50016033 (preferred) BDBM50016033 (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:BDBM50016033	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50016033	Open	-	10.1021/jm00393a029; 10.1021/jm00164a058; 10.1021/jm00118a009 PMID: 3309316; 2405159; 3050088

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043893/BDB043893.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043893/BDB043893.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043893/BDB043893.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043893/BDB043893.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043893/BDB043893.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	IC50	26 nM	High	DOI: 10.1021/jm00118a009 PMID: 3050088	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	IC50	25 nM	High	DOI: 10.1021/jm00118a009 PMID: 3050088	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	IC50	5.7 nM	Very high	DOI: 10.1021/jm00164a058 PMID: 2405159	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	IC50	16 nM	High	DOI: 10.1021/jm00118a009 PMID: 3050088	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	Ki	55 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	Ki	70 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016033	Ki	18 nM	High	DOI: 10.1021/jm00393a029 PMID: 3309316	1