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BDBM50350932

E3L053600
Internal ID: BDB053600
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053600/BDB053600.sdf
Basic Properties
Compound ID
E3L053600
Internal ID
BDB053600
Molecular formula
C30H42N2O4
Molecular weight
494.676000
Exact mass
494.314458
XLogP
4.0031
TPSA
96.0200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
PYNONWMVKITSMU-MMMNJCRCSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1-c1ccc(C)cc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350932 (preferred) [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone (source_name) BDBM50350932 (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:BDBM50350932 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350932 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56683032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccccc1-c1ccc(C)cc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053600/BDB053600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053600/BDB053600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053600/BDB053600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053600/BDB053600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053600/BDB053600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350932 IC50 20 nM High DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1