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BDBM50281237

E3L050897
Internal ID: BDB050897
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050897/BDB050897.sdf
Basic Properties
Compound ID
E3L050897
Internal ID
BDB050897
Molecular formula
C29H49N3O7S
Molecular weight
583.792000
Exact mass
583.329122
XLogP
3.2240
TPSA
154.0600
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 52000.00000000 nM
1 activity record(s) imported
InChIKey
XXINXILSGHOMAT-GWMMUDDPSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Aliases
BDBM50281237 (preferred) [(S)-1-((1S,2R,3S)-4-Butylsulfamoyl-1-cyclohexylmethyl-2,3-dihydroxy-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester (source_name) BDBM50281237 (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:BDBM50281237 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281237 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325179 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)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050897/BDB050897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050897/BDB050897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050897/BDB050897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050897/BDB050897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050897/BDB050897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281237 IC50 52000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1