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BDBM50281222

E3L050882
Internal ID: BDB050882
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050882/BDB050882.sdf
Basic Properties
Compound ID
E3L050882
Internal ID
BDB050882
Molecular formula
C30H47N5O6S
Molecular weight
605.802000
Exact mass
605.324705
XLogP
1.9663
TPSA
173.5100
HBA / HBD
7 / 6
Rotatable bonds
18
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
VKIYJLZLTJGKEQ-YJIPECKFSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1
Aliases
BDBM50281222 (preferred) (S)-N-[(S)-4-((S,R)-Butylsulfamoyl)-1-cyclohexylmethyl-2,3-dihydroxy-butyl]-3-(3H-imidazol-4-yl)-2-(3-phenyl-propionylamino)-propionamide (source_name) BDBM50281222 (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:BDBM50281222 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281222 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325120 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](Cc1cnc[nH]1)NC(=O)CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050882/BDB050882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050882/BDB050882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050882/BDB050882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050882/BDB050882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050882/BDB050882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281222 IC50 21000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1