< Back to small molecule database

BDBM50006209

E3L043400
Internal ID: BDB043400
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043400/BDB043400.sdf
Basic Properties
Compound ID
E3L043400
Internal ID
BDB043400
Molecular formula
C36H61N3O6
Molecular weight
631.899000
Exact mass
631.456037
XLogP
4.9741
TPSA
123.3500
HBA / HBD
7 / 3
Rotatable bonds
19
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
KFNQOAHGORLHKC-LJADHVKFSA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](N)C(C)C
Aliases
BDBM50006209 (preferred) (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (source_name) BDBM50006209 (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:BDBM50006209 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006209 Open - 10.1021/jm00088a007 PMID: 1588555
PubChem CID14991475 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(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](N)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043400/BDB043400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043400/BDB043400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043400/BDB043400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043400/BDB043400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043400/BDB043400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006209 IC50 110 nM Moderate DOI: 10.1021/jm00088a007
PMID: 1588555 		1