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BDBM50077703

E3L045420
Internal ID: BDB045420
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045420/BDB045420.sdf
Basic Properties
Compound ID
E3L045420
Internal ID
BDB045420
Molecular formula
C38H46N2O5
Molecular weight
610.795000
Exact mass
610.340673
XLogP
5.8151
TPSA
61.4200
HBA / HBD
7 / 1
Rotatable bonds
15
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 1.80000000 nM
2 activity record(s) imported
InChIKey
QPDCVHOOSRJVPI-XWTVRQILSA-N
SMILES
c1ccc(COCCCOc2ccc([C@@H]3[C@@H](OCc4ccc5ccccc5c4)CNC[C@H]3OCCN3CCOCC3)cc2)cc1
Aliases
BDBM50077703 (preferred) 4-{2-[(3S,4R,5R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-5-(naphthalen-2-ylmethoxy)-piperidin-3-yloxy]-ethyl}-morpholine (source_name) BDBM50077703 (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:BDBM50077703 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077703 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCCOc2ccc([C@@H]3[C@@H](OCc4ccc5ccccc5c4)CNC[C@H]3OCCN3CCOCC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045420/BDB045420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045420/BDB045420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045420/BDB045420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045420/BDB045420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045420/BDB045420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077703 IC50 380 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077703 IC50 1.8 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1