< Back to small molecule database

BDBM50348985

E3L053487
Internal ID: BDB053487
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053487/BDB053487.sdf
Basic Properties
Compound ID
E3L053487
Internal ID
BDB053487
Molecular formula
C33H59N3O6
Molecular weight
593.850000
Exact mass
593.440387
XLogP
4.3344
TPSA
132.1400
HBA / HBD
7 / 4
Rotatable bonds
21
Heavy atoms / rings
42 / 1
Activity summary
IC50 unknown 1.08000000 nM
1 activity record(s) imported
InChIKey
FZGSPNQJLONFEO-LJWNLINESA-N
SMILES
CCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Aliases
BDBM50348985 (preferred) (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(propanoylamino)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348985 (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:BDBM50348985 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348985 Open - 10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem CID56659669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053487/BDB053487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053487/BDB053487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053487/BDB053487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053487/BDB053487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053487/BDB053487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50348985 IC50 1.08 nM Very high DOI: 10.1016/j.bmc.2011.05.059
PMID: 21708467 		1