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BDBM50281233

E3L050893
Internal ID: BDB050893
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050893/BDB050893.sdf
Basic Properties
Compound ID
E3L050893
Internal ID
BDB050893
Molecular formula
C30H51N3O6S
Molecular weight
581.820000
Exact mass
581.349857
XLogP
3.0466
TPSA
144.8300
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
ABSAGCAPYLJBOD-YJIPECKFSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
Aliases
BDBM50281233 (preferred) (2S)-N-[(2S,3R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide (source_name) BDBM50281233 (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:BDBM50281233 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281233 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325499 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](CC(C)C)NC(=O)CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050893/BDB050893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050893/BDB050893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050893/BDB050893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050893/BDB050893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050893/BDB050893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281233 IC50 3500 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1