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BDBM50077696

E3L045413
Internal ID: BDB045413
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045413/BDB045413.sdf
Basic Properties
Compound ID
E3L045413
Internal ID
BDB045413
Molecular formula
C38H46N2O5
Molecular weight
610.795000
Exact mass
610.340673
XLogP
6.1988
TPSA
61.4200
HBA / HBD
7 / 1
Rotatable bonds
15
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
SHAMCHNYKIYNST-AMAPPZPBSA-N
SMILES
c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2)cc1
Aliases
BDBM50077696 (preferred) 4-[2-(7-{(3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-piperidin-3-yloxymethyl}-naphthalen-2-yloxy)-ethyl]-morpholine (source_name) BDBM50077696 (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:BDBM50077696 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077696 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID9916928 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]3OCc3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045413/BDB045413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045413/BDB045413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045413/BDB045413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045413/BDB045413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045413/BDB045413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077696 IC50 130 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077696 IC50 12 nM High DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1