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N-[(Furan-2-Yl)methyl]-2-Phenylquinazolin-4-Amine

E3L044686
Internal ID: BDB044686
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044686/BDB044686.sdf
Basic Properties
Compound ID
E3L044686
Internal ID
BDB044686
Molecular formula
C19H15N3O
Molecular weight
301.349000
Exact mass
301.121512
XLogP
4.5019
TPSA
50.9500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
AZNLVBWSZDPKAA-UHFFFAOYSA-N
SMILES
c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
Aliases
BDBM50033317 (preferred) N-[(Furan-2-Yl)methyl]-2-Phenylquinazolin-4-Amine (source_name) BDBM50033317 (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:BDBM50033317 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50033317 Open - 10.1016/j.bmc.2016.09.030 PMID: 27687967
PubChem CID719250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044686/BDB044686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044686/BDB044686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044686/BDB044686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044686/BDB044686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044686/BDB044686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50033317 IC50 11000 nM Low DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1