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BDBM50077679

E3L045396
Internal ID: BDB045396
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045396/BDB045396.sdf
Basic Properties
Compound ID
E3L045396
Internal ID
BDB045396
Molecular formula
C30H29NO3
Molecular weight
451.566000
Exact mass
451.214744
XLogP
5.8591
TPSA
47.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
AVLVAUANAZZZAY-WDYNHAJCSA-N
SMILES
O=C(OCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
Aliases
BDBM50077679 (preferred) Benzoic acid 4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-benzyl ester (source_name) BDBM50077679 (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:BDBM50077679 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077679 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44278968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045396/BDB045396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045396/BDB045396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045396/BDB045396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045396/BDB045396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045396/BDB045396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077679 IC50 55 nM High DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1