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Furfurylamine

E3L048158
Internal ID: BDB048158
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048158/BDB048158.sdf
Basic Properties
Compound ID
E3L048158
Internal ID
BDB048158
Molecular formula
C5H7NO
Molecular weight
97.117000
Exact mass
97.052764
XLogP
0.7383
TPSA
39.1600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
7 / 1
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
DDRPCXLAQZKBJP-UHFFFAOYSA-N
SMILES
NCc1ccco1
Aliases
BDBM50195324 (preferred) Furfurylamine (source_name) BDBM50195324 (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:BDBM50195324 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195324 Open - 10.1016/j.bmc.2016.09.065 PMID: 27720325
PubChem CID3438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048158/BDB048158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048158/BDB048158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048158/BDB048158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048158/BDB048158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048158/BDB048158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195324 IC50 >300000 nM Low DOI: 10.1016/j.bmc.2016.09.065
PMID: 27720325 		1