E3Docker 2.0

< Back to small molecule database

BDBM50285797

E3L050989

Internal ID: BDB050989

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050989/BDB050989.sdf

Basic Properties

Compound ID

E3L050989

Internal ID

BDB050989

Molecular formula

C26H36N2O4S

Molecular weight

472.651000

Exact mass

472.239579

XLogP

3.0165

TPSA

98.6600

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

33 / 2

Activity summary

IC50 unknown 1600.00000000 nM
2 activity record(s) imported

InChIKey

TVECITLFQKJFNC-OJJQZRKESA-N

SMILES

CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C

Aliases

BDBM50285797 (preferred) (R)-2-Acetylamino-N-((1S,2R,3S)-1-biphenyl-3-ylmethyl-2,3-dihydroxy-5-methyl-hexyl)-3-methylsulfanyl-propionamide (source_name) BDBM50285797 (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:BDBM50285797	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50285797	Open	-	10.1016/0960-894X(95)00456-4; 10.1021/jm901885s PMID: 20731374
PubChem	CID44322106	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050989/BDB050989.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050989/BDB050989.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050989/BDB050989.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050989/BDB050989.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050989/BDB050989.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50285797	IC50	1600 nM	Low	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM50285797	IC50	1600 nM	Low	DOI: 10.1016/0960-894X(95)00456-4	1