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BDBM50045687

E3L044863

Internal ID: BDB044863

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044863/BDB044863.sdf

Basic Properties

Compound ID

E3L044863

Internal ID

BDB044863

Molecular formula

C37H53N5O6S

Molecular weight

695.927000

Exact mass

695.371655

XLogP

3.7140

TPSA

174.3700

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

49 / 4

Activity summary

IC50 unknown 0.17000000 nM
2 activity record(s) imported

InChIKey

FNYQDTGFSCTEML-LSOHEVAPSA-N

SMILES

CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1

Aliases

BDBM50045687 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-pyridin-2-yl-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50045687 (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:BDBM50045687	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045687	Open	-	10.1021/jm00071a009 PMID: 8410992
PubChem	CID44327639	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044863/BDB044863.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044863/BDB044863.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044863/BDB044863.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044863/BDB044863.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044863/BDB044863.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045687	IC50	0.17 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045687	IC50	0.43 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1