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BDBM50359189

E3L053897
Internal ID: BDB053897
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053897/BDB053897.sdf
Basic Properties
Compound ID
E3L053897
Internal ID
BDB053897
Molecular formula
C24H20ClF5N2O3
Molecular weight
514.878000
Exact mass
514.108261
XLogP
4.8034
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
JFLDDEFROOZARM-HXOBKFHXSA-N
SMILES
O=C1O[C@@]2(CCNC[C@@H]2C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C2CC2)c2cc(F)c(F)cc21
Aliases
BDBM50359189 (preferred) (1R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-carboxamide (source_name) BDBM50359189 (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:BDBM50359189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359189 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57401309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1O[C@@]2(CCNC[C@@H]2C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C2CC2)c2cc(F)c(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053897/BDB053897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053897/BDB053897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053897/BDB053897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053897/BDB053897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053897/BDB053897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359189 IC50 49 nM High DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359189 IC50 3.9 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1