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BDBM50012253

E3L043719
Internal ID: BDB043719
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043719/BDB043719.sdf
Basic Properties
Compound ID
E3L043719
Internal ID
BDB043719
Molecular formula
C36H60N4O9S
Molecular weight
724.962000
Exact mass
724.408101
XLogP
2.5957
TPSA
183.6000
HBA / HBD
9 / 5
Rotatable bonds
21
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
GELLBVGZLHOKSY-WGOIPULFSA-N
SMILES
CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Aliases
BDBM50012253 (preferred) hexyl 3-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]-3-oxopropanoate (source_name) BDBM50012253 (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:BDBM50012253 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012253 Open - 10.1021/jm00111a002 PMID: 2066966
PubChem CID44301266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043719/BDB043719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043719/BDB043719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043719/BDB043719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043719/BDB043719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043719/BDB043719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012253 IC50 15 nM High DOI: 10.1021/jm00111a002
PMID: 2066966 		1