E3Docker 2.0

BDBM50280225

E3L050856

Internal ID: BDB050856

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050856/BDB050856.sdf

Basic Properties

Compound ID

E3L050856

Internal ID

BDB050856

Molecular formula

C33H54N2O6S

Molecular weight

606.870000

Exact mass

606.370258

XLogP

4.3458

TPSA

132.8000

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

42 / 3

Activity summary

IC50 unknown 4.40000000 nM
2 activity record(s) imported

InChIKey

DTIIDFAAHDQNEL-XFSWMMSRSA-N

SMILES

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

Aliases

BDBM50280225 (preferred) BDBM50280225 (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:BDBM50280225	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50280225	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](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050856/BDB050856.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050856/BDB050856.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050856/BDB050856.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050856/BDB050856.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050856/BDB050856.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50280225	IC50	370 nM	Moderate	DOI: 10.1016/S0960-894X(00)80522-3	1
Renin P00797 E3 ligase component	BindingDB:BDBM50280225	IC50	4.4 nM	Very high	DOI: 10.1016/S0960-894X(00)80522-3	1