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BDBM50066268

E3L045278
Internal ID: BDB045278
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045278/BDB045278.sdf
Basic Properties
Compound ID
E3L045278
Internal ID
BDB045278
Molecular formula
C23H39N3O4
Molecular weight
421.582000
Exact mass
421.294057
XLogP
2.5471
TPSA
72.0600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 1670.00000000 nM
1 activity record(s) imported
InChIKey
ZRRNBMWZMUPSPQ-VQTJNVASSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)C)C(C)C)ccc1OC
Aliases
BDBM50066268 (preferred) 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-(propan-2-ylamino)pyrrolidin-3-yl]methyl]benzamide (source_name) BDBM50066268 (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:BDBM50066268 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066268 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID118727797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045278/BDB045278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045278/BDB045278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045278/BDB045278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045278/BDB045278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045278/BDB045278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066268 IC50 1670 nM Low DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1