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BDBM50022614

E3L044200

Internal ID: BDB044200

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044200/BDB044200.sdf

Basic Properties

Compound ID

E3L044200

Internal ID

BDB044200

Molecular formula

C28H47N3O5

Molecular weight

505.700000

Exact mass

505.351572

XLogP

3.9551

TPSA

116.7600

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

36 / 1

Activity summary

IC50 unknown 2000.00000000 nM
2 activity record(s) imported

InChIKey

HVKMWGBKUVLCGH-BIHRQFPBSA-N

SMILES

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

Aliases

BDBM50022614 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-5-methyl-hexylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022614 (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:BDBM50022614	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022614	Open	-	10.1021/jm00392a015; 10.1021/jm00120a005 PMID: 3305946; 3143009
PubChem	CID13893238	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)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/BDB044200/BDB044200.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044200/BDB044200.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044200/BDB044200.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044200/BDB044200.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044200/BDB044200.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022614	IC50	2000 nM	Low	DOI: 10.1021/jm00120a005 PMID: 3143009	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022614	IC50	2000 nM	Low	DOI: 10.1021/jm00392a015 PMID: 3305946	1