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N-(4-oxoquinazolin-3-yl)decanamide

E3L002720
Internal ID: BDB002720
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002720/BDB002720.sdf
Basic Properties
Compound ID
E3L002720
Internal ID
BDB002720
Molecular formula
C18H25N3O2
Molecular weight
315.417000
Exact mass
315.194677
XLogP
3.6073
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NVGHPDANMAKXKD-UHFFFAOYSA-N
SMILES
CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O
Aliases
BDBM45590 (preferred) N-(4-oxoquinazolin-3-yl)decanamide (source_name) BDBM45590 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45590 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45590 Open - 10.7270/Q21G0JQS
PubChem CID1649169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002720/BDB002720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002720/BDB002720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002720/BDB002720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002720/BDB002720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002720/BDB002720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45590 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1