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BDBM50195325

E3L048159
Internal ID: BDB048159
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048159/BDB048159.sdf
Basic Properties
Compound ID
E3L048159
Internal ID
BDB048159
Molecular formula
C19H25N3O2
Molecular weight
327.428000
Exact mass
327.194677
XLogP
3.9998
TPSA
58.3700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
YMPNVQHSKYQQOW-UHFFFAOYSA-N
SMILES
CCC1CCCCN1C(=O)c1ccc(C)nc1NCc1ccco1
Aliases
BDBM50195325 (preferred) 3-[(2-ethylpiperidin-1-yl)carbonyl]-N-(2-furylmethyl)-6-methylpyridin-2-amine (source_name) BDBM50195325 (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:BDBM50195325 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195325 Open - 10.1016/j.bmc.2016.09.065 PMID: 27720325
PubChem CID59625236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CCCCN1C(=O)c1ccc(C)nc1NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048159/BDB048159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048159/BDB048159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048159/BDB048159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048159/BDB048159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048159/BDB048159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195325 IC50 11000 nM Low DOI: 10.1016/j.bmc.2016.09.065
PMID: 27720325 		1