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BDBM50006183

E3L043374
Internal ID: BDB043374
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043374/BDB043374.sdf
Basic Properties
Compound ID
E3L043374
Internal ID
BDB043374
Molecular formula
C44H67N3O8
Molecular weight
766.033000
Exact mass
765.492816
XLogP
6.9418
TPSA
135.6600
HBA / HBD
8 / 3
Rotatable bonds
22
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
ISWAVOIAJHNXBP-LSLOANPCSA-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](NC(=O)OCc1ccccc1)C(C)C
Aliases
BDBM50006183 (preferred) (4-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl)-carbamic acid benzyl ester (source_name) BDBM50006183 (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:BDBM50006183 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006183 Open - 10.1021/jm00088a007 PMID: 1588555
PubChem CID14991474 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](NC(=O)OCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043374/BDB043374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043374/BDB043374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043374/BDB043374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043374/BDB043374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043374/BDB043374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006183 IC50 83 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006183 IC50 2.2 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1