E3Docker 2.0

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BDBM50023062

E3L044412

Internal ID: BDB044412

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044412/BDB044412.sdf

Basic Properties

Compound ID

E3L044412

Internal ID

BDB044412

Molecular formula

C34H53N5O7S

Molecular weight

675.893000

Exact mass

675.366570

XLogP

3.6024

TPSA

179.5800

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 7.60000000 nM
2 activity record(s) imported

InChIKey

JKJRNMWCKRTZJU-KRCBVYEFSA-N

SMILES

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

Aliases

BDBM50023062 (preferred) {1-[1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023062 (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:BDBM50023062	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50023062	Open	-	10.1021/jm00393a008 PMID: 3309313
PubChem	CID13891128	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)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/BDB044412/BDB044412.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044412/BDB044412.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044412/BDB044412.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044412/BDB044412.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044412/BDB044412.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50023062	IC50	7.6 nM	Very high	DOI: 10.1021/jm00393a008 PMID: 3309313	1
Renin P00797 E3 ligase component	BindingDB:BDBM50023062	IC50	27 nM	High	DOI: 10.1021/jm00393a008 PMID: 3309313	1