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BDBM50022594

E3L044182

Internal ID: BDB044182

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044182/BDB044182.sdf

Basic Properties

Compound ID

E3L044182

Internal ID

BDB044182

Molecular formula

C26H39N3O5

Molecular weight

473.614000

Exact mass

473.288971

XLogP

3.2812

TPSA

113.6000

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

34 / 2

Activity summary

IC50 unknown 450.00000000 nM
2 activity record(s) imported

InChIKey

HAUFZJHUBGODKD-NYVOZVTQSA-N

SMILES

C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1

Aliases

BDBM50022594 (preferred) {1-[1-(2-Cyclohexyl-1-formyl-ethylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022594 (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:BDBM50022594	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022594	Open	-	10.1021/jm00120a005; 10.1021/jm00398a008 PMID: 3143009; 3279206
PubChem	CID15601554	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044182/BDB044182.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044182/BDB044182.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044182/BDB044182.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044182/BDB044182.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044182/BDB044182.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022594	IC50	450 nM	Moderate	DOI: 10.1021/jm00120a005 PMID: 3143009	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022594	IC50	460 nM	Moderate	DOI: 10.1021/jm00398a008 PMID: 3279206	1