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BDBM50350937

E3L053605
Internal ID: BDB053605
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053605/BDB053605.sdf
Basic Properties
Compound ID
E3L053605
Internal ID
BDB053605
Molecular formula
C30H42N2O5
Molecular weight
510.675000
Exact mass
510.309372
XLogP
4.1284
TPSA
105.2500
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
GMQNVTWXESVKFD-KYPIXWGSSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@H](O)C2)C1
Aliases
BDBM50350937 (preferred) ((R)-3-((S)-1-(2-(o-tolyloxy)phenyl)-1-hydroxy-5-methoxypentyl)piperidin-1-yl)((1S,3R,4R)-3-amino-4-hydroxycyclopentyl)methanone (source_name) BDBM50350937 (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:BDBM50350937 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350937 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56659181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[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/BDB053605/BDB053605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053605/BDB053605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053605/BDB053605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053605/BDB053605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053605/BDB053605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350937 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1