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BDBM50281244

E3L050904
Internal ID: BDB050904
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050904/BDB050904.sdf
Basic Properties
Compound ID
E3L050904
Internal ID
BDB050904
Molecular formula
C21H39N5O5S
Molecular weight
473.640000
Exact mass
473.267190
XLogP
0.1760
TPSA
170.4300
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
32 / 2
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
LJZAXPWIVQIDQZ-LWYYNNOASA-N
SMILES
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cnc[nH]1
Aliases
BDBM50281244 (preferred) (S)-2-Amino-N-[4-((S,R,R)-butylsulfamoyl)-1-cyclohexylmethyl-2,3-dihydroxy-butyl]-3-(3H-imidazol-4-yl)-propionamide (source_name) BDBM50281244 (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:BDBM50281244 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281244 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325466 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](N)Cc1cnc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050904/BDB050904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050904/BDB050904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050904/BDB050904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050904/BDB050904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050904/BDB050904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281244 IC50 >1000000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1