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BDBM18337

E3L000414
Internal ID: BDB000414
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000414/BDB000414.sdf
Basic Properties
Compound ID
E3L000414
Internal ID
BDB000414
Molecular formula
C31H55N3O6
Molecular weight
565.796000
Exact mass
565.409086
XLogP
3.5542
TPSA
132.1400
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
40 / 1
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
PUQJJMBLZVDXHQ-CQJMVLFOSA-N
SMILES
CNC(=O)C(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
BDBM18337 (preferred) (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-2-(methylcarbamoyl)ethyl]-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide (source_name) BDBM18337 (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:BDBM18337 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18337 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23626587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C(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/BDB000414/BDB000414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000414/BDB000414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000414/BDB000414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000414/BDB000414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000414/BDB000414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18337 IC50 0.4 nM Very high DOI: 10.1021/jm070316i
PMID: 17824680 		1