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BDBM50004403

E3L043233

Internal ID: BDB043233

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043233/BDB043233.sdf

Basic Properties

Compound ID

E3L043233

Internal ID

BDB043233

Molecular formula

C34H51N5O7S

Molecular weight

673.877000

Exact mass

673.350920

XLogP

3.6854

TPSA

171.7400

HBA / HBD

9 / 5

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 58.00000000 nM
1 activity record(s) imported

InChIKey

PNKQRYWWLVUNQN-DZUOILHNSA-N

SMILES

CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50004403 (preferred) {3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-4-cyclohexyl-2-hydroxy-butylsulfanyl}-acetic acid ethyl ester (source_name) BDBM50004403 (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:BDBM50004403	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50004403	Open	-	10.1021/jm00093a009 PMID: 1495010
PubChem	CID15673236	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043233/BDB043233.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043233/BDB043233.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043233/BDB043233.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043233/BDB043233.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043233/BDB043233.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50004403	IC50	58 nM	High	DOI: 10.1021/jm00093a009 PMID: 1495010	1