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BDBM50281236

E3L050896
Internal ID: BDB050896
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050896/BDB050896.sdf
Basic Properties
Compound ID
E3L050896
Internal ID
BDB050896
Molecular formula
C21H42N2O6S
Molecular weight
450.642000
Exact mass
450.276358
XLogP
1.2899
TPSA
135.9600
HBA / HBD
6 / 5
Rotatable bonds
14
Heavy atoms / rings
30 / 1
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
ATHDBXJUSVTRLQ-VNTMZGSJSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C
Aliases
BDBM50281236 (preferred) (2S)-N-[(2S,3R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-2-hydroxy-4-methylpentanamide (source_name) BDBM50281236 (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:BDBM50281236 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281236 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325306 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](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050896/BDB050896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050896/BDB050896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050896/BDB050896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050896/BDB050896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050896/BDB050896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281236 IC50 >1000000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1