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BDBM50077699

E3L045416

Internal ID: BDB045416

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045416/BDB045416.sdf

Basic Properties

Compound ID

E3L045416

Internal ID

BDB045416

Molecular formula

C32H40N2O4

Molecular weight

516.682000

Exact mass

516.298808

XLogP

5.7013

TPSA

60.9800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 0.21000000 nM
4 activity record(s) imported

InChIKey

UXRWZYYMQOXLII-PPTMTGTBSA-N

SMILES

COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1

Aliases

BDBM50077699 (preferred) (3R,4R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethoxy)-piperidine (source_name) BDBM50077699 (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:BDBM50077699	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50077699	Open	-	10.1016/s0960-894x(99)00196-1; 10.1021/jm901885s PMID: 10360745; 20731374
PubChem	CID25099190	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045416/BDB045416.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045416/BDB045416.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045416/BDB045416.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045416/BDB045416.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045416/BDB045416.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50077699	IC50	0.21 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077699	IC50	37 nM	High	DOI: 10.1016/s0960-894x(99)00196-1 PMID: 10360745	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077699	IC50	0.67 nM	Very high	DOI: 10.1016/s0960-894x(99)00196-1 PMID: 10360745	1
Renin P00797 E3 ligase component	BindingDB:BDBM50077699	IC50	31 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1