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BDBM50130654

E3L046328
Internal ID: BDB046328
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046328/BDB046328.sdf
Basic Properties
Compound ID
E3L046328
Internal ID
BDB046328
Molecular formula
C38H67N5O5
Molecular weight
673.984000
Exact mass
673.514220
XLogP
6.2227
TPSA
133.7500
HBA / HBD
8 / 3
Rotatable bonds
25
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
GVYFRXGDVSATGJ-DYTOPAQESA-N
SMILES
CCCCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1
Aliases
BDBM50130654 (preferred) (2S,4S,5S,7S)-5-amino-N-[3-(4-hexyltriazol-1-yl)-2,2-dimethylpropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50130654 (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:BDBM50130654 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130654 Open - 10.1016/j.ejmech.2015.08.060 PMID: 26363506
PubChem CID122195041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046328/BDB046328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046328/BDB046328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046328/BDB046328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046328/BDB046328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046328/BDB046328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50130654 IC50 17 nM High DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1