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BDBM50077682

E3L045399
Internal ID: BDB045399
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045399/BDB045399.sdf
Basic Properties
Compound ID
E3L045399
Internal ID
BDB045399
Molecular formula
C31H31NO4
Molecular weight
481.592000
Exact mass
481.225308
XLogP
5.7379
TPSA
56.7900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
LBQROOZVTAQKBB-IHLOFXLRSA-N
SMILES
O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
Aliases
BDBM50077682 (preferred) Benzoic acid 2-{4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxy}-ethyl ester (source_name) BDBM50077682 (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:BDBM50077682 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077682 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045399/BDB045399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045399/BDB045399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045399/BDB045399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045399/BDB045399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045399/BDB045399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077682 IC50 26 nM High DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1