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BDBM50359187

E3L053895
Internal ID: BDB053895
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053895/BDB053895.sdf
Basic Properties
Compound ID
E3L053895
Internal ID
BDB053895
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 4.20000000 nM
2 activity record(s) imported
InChIKey
NMRNERYMRSVGHM-RLWLMLJZSA-N
SMILES
O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccnc2ccccc12)C1CC1
Aliases
BDBM50359187 (preferred) (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-4-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (source_name) BDBM50359187 (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:BDBM50359187 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359187 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
PubChem CID57394344 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(Cc1ccnc2ccccc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053895/BDB053895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053895/BDB053895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053895/BDB053895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053895/BDB053895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053895/BDB053895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359187 IC50 7.1 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359187 IC50 4.2 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1