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BDBM50006171

E3L043362
Internal ID: BDB043362
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043362/BDB043362.sdf
Basic Properties
Compound ID
E3L043362
Internal ID
BDB043362
Molecular formula
C35H58N2O6
Molecular weight
602.857000
Exact mass
602.429488
XLogP
5.0336
TPSA
108.3300
HBA / HBD
6 / 3
Rotatable bonds
17
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
HLXQKYHTVOYCPH-PMUGGPHNSA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006171 (preferred) (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-(4-methoxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (source_name) BDBM50006171 (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:BDBM50006171 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006171 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC)CC1)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/BDB043362/BDB043362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043362/BDB043362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043362/BDB043362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043362/BDB043362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043362/BDB043362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006171 IC50 44 nM High DOI: 10.1021/jm00088a006
PMID: 1588554 		1