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BDBM17941

E3L000248

Internal ID: BDB000248

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000248/BDB000248.sdf

Basic Properties

Compound ID

E3L000248

Internal ID

BDB000248

Molecular formula

C39H63N5O6S

Molecular weight

730.029000

Exact mass

729.449906

XLogP

4.9039

TPSA

170.3500

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

51 / 3

Activity summary

Ki unknown 0.70000000 nM
5 activity record(s) imported

InChIKey

GGKXIITZBSPCQP-UHFFFAOYSA-N

SMILES

CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C

Aliases

BDBM17941 (preferred) 5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM17941 (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:BDBM17941	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17941	Open	-	10.1021/jm990412m; 10.1016/S1074-5521(00)00134-4; 10.1021/jm00111a002; 10.1021/jm00092a006; 10.1021/jm00030a008 PMID: 10669559; 10903938; 2066966; 1635057; 8120867
PubChem	CID3086556	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000248/BDB000248.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000248/BDB000248.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000248/BDB000248.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000248/BDB000248.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000248/BDB000248.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17941	IC50	0.83 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1
Renin P00797 E3 ligase component	BindingDB:BDBM17941	IC50	1 nM	Very high	DOI: 10.1016/S1074-5521(00)00134-4 PMID: 10903938	1
Renin P00797 E3 ligase component	BindingDB:BDBM17941	IC50	0.83 nM	Very high	DOI: 10.1021/jm00111a002 PMID: 2066966	1
Renin P00797 E3 ligase component	BindingDB:BDBM17941	IC50	1.6 nM	Very high	DOI: 10.1021/jm00030a008 PMID: 8120867	1
Renin P00797 E3 ligase component	BindingDB:BDBM17941	Ki	0.7 nM	Very high	DOI: 10.1021/jm990412m PMID: 10669559	1