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BDBM50195784

E3L048203

Internal ID: BDB048203

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB048203/BDB048203.sdf

Basic Properties

Compound ID

E3L048203

Internal ID

BDB048203

Molecular formula

C29H49N5O3

Molecular weight

515.743000

Exact mass

515.383540

XLogP

3.8320

TPSA

87.6600

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 > 10.00000000 nM
5 activity record(s) imported

InChIKey

MVIGGJLXXAWWJX-PKTZIBPZSA-N

SMILES

CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1

Aliases

BDBM50195784 (preferred) 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (source_name) BDBM50195784 (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:BDBM50195784	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195784	Open	-	10.1021/acsmedchemlett.6b00251; 10.1016/j.bmc.2018.04.051 PMID: 27774132; 29754833
PubChem	CID58355353	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048203/BDB048203.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048203/BDB048203.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048203/BDB048203.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048203/BDB048203.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048203/BDB048203.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50195784	IC50	24 nM	High	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195784	IC50	>10 nM	Uncertain	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195784	IC50	29 nM	High	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195784	IC50	29 nM	High	DOI: 10.1021/acsmedchemlett.6b00251 PMID: 27774132	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195784	IC50	>10 nM	Uncertain	DOI: 10.1021/acsmedchemlett.6b00251 PMID: 27774132	1