< Back to small molecule database

BDBM50077700

E3L045417
Internal ID: BDB045417
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045417/BDB045417.sdf
Basic Properties
Compound ID
E3L045417
Internal ID
BDB045417
Molecular formula
C31H34N2O3
Molecular weight
482.624000
Exact mass
482.256943
XLogP
5.8828
TPSA
52.6100
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 590.00000000 nM
2 activity record(s) imported
InChIKey
YMANGYDCCDCVQG-IHLOFXLRSA-N
SMILES
c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
Aliases
BDBM50077700 (preferred) 5-[(3R,4R)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-2-(3-phenylmethoxypropoxy)pyridine (source_name) BDBM50077700 (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:BDBM50077700 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077700 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045417/BDB045417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045417/BDB045417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045417/BDB045417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045417/BDB045417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045417/BDB045417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077700 IC50 590 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077700 IC50 7100 nM Low DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1