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BDBM50006149

E3L043340
Internal ID: BDB043340
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043340/BDB043340.sdf
Basic Properties
Compound ID
E3L043340
Internal ID
BDB043340
Molecular formula
C37H62N2O6
Molecular weight
630.911000
Exact mass
630.460788
XLogP
5.8138
TPSA
108.3300
HBA / HBD
6 / 3
Rotatable bonds
19
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
LFCKHPYUTHHCDL-PRTBYXSSSA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006149 (preferred) (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-oxo-3-phenyl-1-(4-propoxypiperidin-1-yl)propan-2-yl]oxyhexanamide (source_name) BDBM50006149 (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:BDBM50006149 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006149 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172792 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(OCCC)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/BDB043340/BDB043340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043340/BDB043340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043340/BDB043340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043340/BDB043340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043340/BDB043340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006149 IC50 290 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		1