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BDBM50046796

E3L044896

Internal ID: BDB044896

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044896/BDB044896.sdf

Basic Properties

Compound ID

E3L044896

Internal ID

BDB044896

Molecular formula

C34H53N3O6S2

Molecular weight

663.947000

Exact mass

663.337578

XLogP

4.4657

TPSA

145.6900

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 0.87000000 nM
2 activity record(s) imported

InChIKey

VAGHLSLYPQIPEG-GQZUPRNYSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C

Aliases

BDBM50046796 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50046796 (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:BDBM50046796	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50046796	Open	-	10.1021/jm00056a006; 10.1016/S0960-894X(00)80522-3 PMID: 8474102
PubChem	CID10100916	Open	-

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](Cc1ccccc1)CS(=O)(=O)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044896/BDB044896.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044896/BDB044896.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044896/BDB044896.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044896/BDB044896.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044896/BDB044896.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50046796	IC50	0.87 nM	Very high	DOI: 10.1016/S0960-894X(00)80522-3	1
Renin P00797 E3 ligase component	BindingDB:BDBM50046796	IC50	0.87 nM	Very high	DOI: 10.1021/jm00056a006 PMID: 8474102	1