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BDBM50195226

E3L048149
Internal ID: BDB048149
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048149/BDB048149.sdf
Basic Properties
Compound ID
E3L048149
Internal ID
BDB048149
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
3.6113
TPSA
58.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 38000.00000000 nM
2 activity record(s) imported
InChIKey
JCTPWJNVLSRFOU-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)N2CCCCCC2)c(NCc2ccco2)n1
Aliases
BDBM50195226 (preferred) (Azepan-1-Yl)(2-{[(Furan-2-Yl)methyl]amino}-6-Methylpyridin-3-Yl)methanone (source_name) BDBM50195226 (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:BDBM50195226 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195226 Open - 10.1016/j.bmc.2016.09.030; 10.1016/j.bmc.2016.09.065 PMID: 27687967; 27720325
PubChem CID59625393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N2CCCCCC2)c(NCc2ccco2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048149/BDB048149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048149/BDB048149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048149/BDB048149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048149/BDB048149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048149/BDB048149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195226 IC50 38000 nM Low DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195226 IC50 38000 nM Low DOI: 10.1016/j.bmc.2016.09.065
PMID: 27720325 		1