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BDBM50365568

E3L054163
Internal ID: BDB054163
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054163/BDB054163.sdf
Basic Properties
Compound ID
E3L054163
Internal ID
BDB054163
Molecular formula
C28H30F2N2O2
Molecular weight
464.556000
Exact mass
464.227535
XLogP
4.5835
TPSA
61.3600
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
XFWYGUIBGIDKJT-NAKRPHOHSA-N
SMILES
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1
Aliases
BDBM50365568 (preferred) N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide (source_name) BDBM50365568 (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:BDBM50365568 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365568 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID46931735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054163/BDB054163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054163/BDB054163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054163/BDB054163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054163/BDB054163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054163/BDB054163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365568 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365568 IC50 4.95 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1