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BDBM50281238

E3L050898
Internal ID: BDB050898
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050898/BDB050898.sdf
Basic Properties
Compound ID
E3L050898
Internal ID
BDB050898
Molecular formula
C15H32N2O4S
Molecular weight
336.498000
Exact mass
336.208279
XLogP
0.7254
TPSA
112.6500
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
22 / 1
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
GUGSOYHTFXNBRW-RRFJBIMHSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
Aliases
BDBM50281238 (preferred) (2S,3R,4S)-4-amino-N-butyl-5-cyclohexyl-2,3-dihydroxypentane-1-sulfonamide (source_name) BDBM50281238 (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:BDBM50281238 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281238 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050898/BDB050898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050898/BDB050898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050898/BDB050898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050898/BDB050898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050898/BDB050898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281238 IC50 14000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1