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BDBM50359186

E3L053894
Internal ID: BDB053894
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053894/BDB053894.sdf
Basic Properties
Compound ID
E3L053894
Internal ID
BDB053894
Molecular formula
C26H25F2N3O2
Molecular weight
449.501000
Exact mass
449.191483
XLogP
4.0392
TPSA
54.4600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
WCHSAUILSYDXQD-RLWLMLJZSA-N
SMILES
O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1nccc2ccccc12)C1CC1
Aliases
BDBM50359186 (preferred) (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(isoquinolin-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (source_name) BDBM50359186 (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:BDBM50359186 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359186 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57396097 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(Cc1nccc2ccccc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053894/BDB053894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053894/BDB053894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053894/BDB053894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053894/BDB053894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053894/BDB053894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359186 IC50 1.5 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359186 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1