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BDBM50077697

E3L045414
Internal ID: BDB045414
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045414/BDB045414.sdf
Basic Properties
Compound ID
E3L045414
Internal ID
BDB045414
Molecular formula
C32H36N2O5
Molecular weight
528.649000
Exact mass
528.262422
XLogP
5.1847
TPSA
81.8100
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
FGRRSMOVWCCRRC-MVSFAKPFSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(=O)[nH]c3c2)cc1
Aliases
BDBM50077697 (preferred) 7-((3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-1H-quinolin-2-one (source_name) BDBM50077697 (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:BDBM50077697 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077697 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(=O)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045414/BDB045414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045414/BDB045414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045414/BDB045414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045414/BDB045414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045414/BDB045414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077697 IC50 110 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077697 IC50 8 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1