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BDBM50359182

E3L053890
Internal ID: BDB053890
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053890/BDB053890.sdf
Basic Properties
Compound ID
E3L053890
Internal ID
BDB053890
Molecular formula
C29H36F2N2O3
Molecular weight
498.614000
Exact mass
498.269399
XLogP
4.6868
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.18000000 nM
2 activity record(s) imported
InChIKey
JEGFJOUJUPKNPT-IRPSRAIASA-N
SMILES
COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
Aliases
BDBM50359182 (preferred) (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[5-(3-methoxypropyl)-2,3-dimethylphenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (source_name) BDBM50359182 (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:BDBM50359182 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359182 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57394342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053890/BDB053890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053890/BDB053890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053890/BDB053890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053890/BDB053890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053890/BDB053890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359182 IC50 0.18 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359182 IC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1