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BDBM18345

E3L000422
Internal ID: BDB000422
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000422/BDB000422.sdf
Basic Properties
Compound ID
E3L000422
Internal ID
BDB000422
Molecular formula
C33H59N3O6
Molecular weight
593.850000
Exact mass
593.440387
XLogP
3.8928
TPSA
115.5100
HBA / HBD
8 / 3
Rotatable bonds
19
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
JVYLCMUQEXFLRY-DZUOILHNSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM18345 (preferred) (2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-2-(propan-2-yl)nonanamide (source_name) BDBM18345 (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:BDBM18345 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18345 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23625648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000422/BDB000422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000422/BDB000422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000422/BDB000422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000422/BDB000422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000422/BDB000422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18345 IC50 16 nM High DOI: 10.1021/jm070316i
PMID: 17824680 		1