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BDBM50273200

E3L050646

Internal ID: BDB050646

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050646/BDB050646.sdf

Basic Properties

Compound ID

E3L050646

Internal ID

BDB050646

Molecular formula

C27H45N5O4

Molecular weight

503.688000

Exact mass

503.347155

XLogP

2.1236

TPSA

88.9300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 2.20000000 nM
3 activity record(s) imported

InChIKey

HUXKULGVQNSQNT-YADHBBJMSA-N

SMILES

COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2n1CCCC2

Aliases

BDBM50273200 (preferred) 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (source_name) BDBM50273200 (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:BDBM50273200	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273200	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355122	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2n1CCCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050646/BDB050646.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050646/BDB050646.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050646/BDB050646.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050646/BDB050646.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050646/BDB050646.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273200	IC50	3.3 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273200	IC50	2.2 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273200	IC50	2.7 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1