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BDBM50195782

E3L048201

Internal ID: BDB048201

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB048201/BDB048201.sdf

Basic Properties

Compound ID

E3L048201

Internal ID

BDB048201

Molecular formula

C27H46N6O4

Molecular weight

518.703000

Exact mass

518.358054

XLogP

2.1576

TPSA

108.9200

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 0.38000000 nM
5 activity record(s) imported

InChIKey

ISBMTDVOSWIALV-RTWAWAEBSA-N

SMILES

COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1

Aliases

BDBM50195782 (preferred) 2-~{tert}-Butyl-4-(3-Methoxypropylamino)-~{n}-(2-Methylpropyl)-~{n}-[(3~{s},5~{r})-5-Morpholin-4-Ylcarbonylpiperidin-3-Yl]pyrimidine-5-Carboxamide (source_name) BDBM50195782 (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:BDBM50195782	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195782	Open	-	10.1021/acsmedchemlett.6b00251; 10.1016/j.bmc.2018.04.051 PMID: 27774132; 29754833
PubChem	CID25242438	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCNc1nc(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/BDB048201/BDB048201.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048201/BDB048201.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048201/BDB048201.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048201/BDB048201.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048201/BDB048201.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50195782	IC50	0.79 nM	Very high	DOI: 10.1021/acsmedchemlett.6b00251 PMID: 27774132	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195782	IC50	1.5 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195782	IC50	0.38 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195782	IC50	0.79 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50195782	IC50	1.5 nM	Very high	DOI: 10.1021/acsmedchemlett.6b00251 PMID: 27774132	1