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BDBM50077691

E3L045408
Internal ID: BDB045408
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045408/BDB045408.sdf
Basic Properties
Compound ID
E3L045408
Internal ID
BDB045408
Molecular formula
C32H35NO3
Molecular weight
481.636000
Exact mass
481.261694
XLogP
6.2355
TPSA
39.7200
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
BWJJQCPXGJBNET-ZWXJPIIXSA-N
SMILES
c1ccc(COCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
Aliases
BDBM50077691 (preferred) (3R,4R)-4-[4-(2-Benzyloxy-ethoxymethyl)-phenyl]-3-(naphthalen-2-ylmethoxy)-piperidine (source_name) BDBM50077691 (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:BDBM50077691 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077691 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045408/BDB045408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045408/BDB045408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045408/BDB045408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045408/BDB045408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045408/BDB045408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077691 IC50 91 nM High DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1