E3Docker 2.0

BDBM50280224

E3L050855

Internal ID: BDB050855

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050855/BDB050855.sdf

Basic Properties

Compound ID

E3L050855

Internal ID

BDB050855

Molecular formula

C31H45N3O6S2

Molecular weight

619.850000

Exact mass

619.274978

XLogP

3.2203

TPSA

145.6900

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

IC50 unknown 0.63000000 nM
2 activity record(s) imported

InChIKey

MSVMHEJWZBLOTR-GAHBCJTISA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O

Aliases

BDBM50280224 (preferred) BDBM50280224 (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:BDBM50280224	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50280224	Open	-	10.1016/S0960-894X(00)80522-3

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]1[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050855/BDB050855.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050855/BDB050855.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050855/BDB050855.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050855/BDB050855.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050855/BDB050855.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50280224	IC50	0.63 nM	Very high	DOI: 10.1016/S0960-894X(00)80522-3	1
Renin P00797 E3 ligase component	BindingDB:BDBM50280224	IC50	23 nM	High	DOI: 10.1016/S0960-894X(00)80522-3	1