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BDBM50298203

E3L051396
Internal ID: BDB051396
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051396/BDB051396.sdf
Basic Properties
Compound ID
E3L051396
Internal ID
BDB051396
Molecular formula
C26H47N3O5
Molecular weight
481.678000
Exact mass
481.351572
XLogP
2.9516
TPSA
106.2800
HBA / HBD
7 / 3
Rotatable bonds
18
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
SZRCOQGNTQABOL-PUHATCMVSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Aliases
BDBM50298203 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-6-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-2-methylhexanamide (source_name) BDBM50298203 (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:BDBM50298203 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298203 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45270278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051396/BDB051396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051396/BDB051396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051396/BDB051396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051396/BDB051396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051396/BDB051396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298203 IC50 14 nM High DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298203 IC50 13 nM High DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1