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BDBM50359179

E3L053887
Internal ID: BDB053887
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053887/BDB053887.sdf
Basic Properties
Compound ID
E3L053887
Internal ID
BDB053887
Molecular formula
C25H28F2N2O2
Molecular weight
426.507000
Exact mass
426.211885
XLogP
4.1078
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.11000000 nM
2 activity record(s) imported
InChIKey
MHVYWHNMBRDTMC-BWKNWUBXSA-N
SMILES
Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
Aliases
BDBM50359179 (preferred) (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (source_name) BDBM50359179 (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:BDBM50359179 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359179 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID50905013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053887/BDB053887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053887/BDB053887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053887/BDB053887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053887/BDB053887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053887/BDB053887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359179 IC50 0.11 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359179 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1