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BDBM50077704

E3L045421
Internal ID: BDB045421
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045421/BDB045421.sdf
Basic Properties
Compound ID
E3L045421
Internal ID
BDB045421
Molecular formula
C33H37NO7S
Molecular weight
591.726000
Exact mass
591.229074
XLogP
5.5333
TPSA
103.3200
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 2.30000000 nM
2 activity record(s) imported
InChIKey
QYVAQRSPTAZPMU-RGRQWMLTSA-N
SMILES
O=S(=O)(O)OC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
Aliases
BDBM50077704 (preferred) [(3S,4R,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methyl hydrogen sulfate (source_name) BDBM50077704 (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:BDBM50077704 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077704 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(O)OC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045421/BDB045421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045421/BDB045421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045421/BDB045421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045421/BDB045421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045421/BDB045421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077704 IC50 1900 nM Low DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077704 IC50 2.3 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1