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BDBM50281231

E3L050891
Internal ID: BDB050891
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050891/BDB050891.sdf
Basic Properties
Compound ID
E3L050891
Internal ID
BDB050891
Molecular formula
C35H61N3O8S2
Molecular weight
716.020000
Exact mass
715.390008
XLogP
3.4860
TPSA
178.9700
HBA / HBD
8 / 5
Rotatable bonds
20
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
DLNPATKBSHFANQ-GCIGRYLYSA-N
SMILES
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Aliases
BDBM50281231 (preferred) (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-4-methylpentanamide (source_name) BDBM50281231 (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:BDBM50281231 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281231 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325178 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)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050891/BDB050891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050891/BDB050891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050891/BDB050891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050891/BDB050891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050891/BDB050891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281231 IC50 1.7 nM Very high DOI: 10.1016/S0960-894X(01)80755-1 1