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BDBM50077692

E3L045409
Internal ID: BDB045409
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045409/BDB045409.sdf
Basic Properties
Compound ID
E3L045409
Internal ID
BDB045409
Molecular formula
C35H38N4O3
Molecular weight
562.714000
Exact mass
562.294391
XLogP
6.0056
TPSA
70.4300
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 0.92000000 nM
2 activity record(s) imported
InChIKey
ISCDJZSJGRAECW-SYRLMZQMSA-N
SMILES
c1ccc(COCCCOc2ccc([C@H]3[C@H](Cn4cncn4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
Aliases
BDBM50077692 (preferred) (3R,4R,5S)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-3-(naphthalen-2-ylmethoxy)-5-[1,2,4]triazol-1-ylmethyl-piperidine (source_name) BDBM50077692 (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:BDBM50077692 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077692 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279659 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](Cn4cncn4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045409/BDB045409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045409/BDB045409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045409/BDB045409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045409/BDB045409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045409/BDB045409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077692 IC50 0.92 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077692 IC50 190 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1