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BDBM50281224

E3L050884
Internal ID: BDB050884
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050884/BDB050884.sdf
Basic Properties
Compound ID
E3L050884
Internal ID
BDB050884
Molecular formula
C21H42N2O5S
Molecular weight
434.643000
Exact mass
434.281443
XLogP
2.3191
TPSA
115.7300
HBA / HBD
5 / 4
Rotatable bonds
14
Heavy atoms / rings
29 / 1
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
UYOSYPDOUYWOBG-IRFCIJBXSA-N
SMILES
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(C)C
Aliases
BDBM50281224 (preferred) 4-Methyl-pentanoic acid ((1S,2R,3R)-4-butylsulfamoyl-1-cyclohexylmethyl-2,3-dihydroxy-butyl)-amide (source_name) BDBM50281224 (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:BDBM50281224 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281224 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325314 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)CCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050884/BDB050884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050884/BDB050884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050884/BDB050884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050884/BDB050884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050884/BDB050884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281224 IC50 >1000000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1