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BDBM50359181

E3L053889
Internal ID: BDB053889
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053889/BDB053889.sdf
Basic Properties
Compound ID
E3L053889
Internal ID
BDB053889
Molecular formula
C24H22ClF5N2O2
Molecular weight
500.895000
Exact mass
500.128997
XLogP
5.1632
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
PRVWMJVSFWNIFV-JPYJTQIMSA-N
SMILES
O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
Aliases
BDBM50359181 (preferred) (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (source_name) BDBM50359181 (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:BDBM50359181 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359181 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57394341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(C(F)(F)F)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053889/BDB053889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053889/BDB053889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053889/BDB053889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053889/BDB053889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053889/BDB053889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359181 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359181 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1