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BDBM50006155

E3L043346
Internal ID: BDB043346
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043346/BDB043346.sdf
Basic Properties
Compound ID
E3L043346
Internal ID
BDB043346
Molecular formula
C33H55N3O5
Molecular weight
573.819000
Exact mass
573.414172
XLogP
3.8280
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
TYOBVSWYHQVCEW-MOUVJORGSA-N
SMILES
CCCC[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006155 (preferred) (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide (source_name) BDBM50006155 (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:BDBM50006155 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006155 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@H](N[C@@H](Cc1ccccc1)C(=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/BDB043346/BDB043346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043346/BDB043346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043346/BDB043346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043346/BDB043346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043346/BDB043346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006155 IC50 750 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		1