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BDBM50282790

E3L050961
Internal ID: BDB050961
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050961/BDB050961.sdf
Basic Properties
Compound ID
E3L050961
Internal ID
BDB050961
Molecular formula
C28H38N2O4
Molecular weight
466.622000
Exact mass
466.283158
XLogP
5.0783
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SUINWDRKJQHPQF-IVHGNCIMSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
Aliases
BDBM50282790 (preferred) (2S,3R,5S)-5-((1S,3R)-3-Butylcarbamoyl-1-hydroxy-butyl)-3-methyl-2-phenyl-pyrrolidine-1-carboxylic acid benzyl ester (source_name) BDBM50282790 (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:BDBM50282790 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282790 Open - 10.1016/S0960-894X(00)80364-9
PubChem CID44292211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050961/BDB050961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050961/BDB050961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050961/BDB050961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050961/BDB050961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050961/BDB050961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282790 IC50 >100000 nM Low DOI: 10.1016/S0960-894X(00)80364-9 1