E3Docker 2.0

< Back to small molecule database

BDBM50273172

E3L050640

Internal ID: BDB050640

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050640/BDB050640.sdf

Basic Properties

Compound ID

E3L050640

Internal ID

BDB050640

Molecular formula

C24H35N5O3

Molecular weight

441.576000

Exact mass

441.273990

XLogP

1.9913

TPSA

79.7000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 unknown 0.66000000 nM
3 activity record(s) imported

InChIKey

JDKXGXZZOJRWPO-MOPGFXCFSA-N

SMILES

CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21

Aliases

BDBM50273172 (preferred) 1-ethyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (source_name) BDBM50273172 (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:BDBM50273172	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273172	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355241	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050640/BDB050640.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050640/BDB050640.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050640/BDB050640.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050640/BDB050640.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050640/BDB050640.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273172	IC50	1.3 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273172	IC50	0.89 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273172	IC50	0.66 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1