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BDBM50365569

E3L054164
Internal ID: BDB054164
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054164/BDB054164.sdf
Basic Properties
Compound ID
E3L054164
Internal ID
BDB054164
Molecular formula
C29H28F2N2O3
Molecular weight
490.550000
Exact mass
490.206799
XLogP
4.7616
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.14000000 nM
2 activity record(s) imported
InChIKey
FIFCWVYDHYLFKR-IRPSRAIASA-N
SMILES
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1
Aliases
BDBM50365569 (preferred) N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide (source_name) BDBM50365569 (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:BDBM50365569 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365569 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID52934924 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@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054164/BDB054164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054164/BDB054164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054164/BDB054164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054164/BDB054164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054164/BDB054164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365569 IC50 0.14 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365569 IC50 1.6 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1