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BDBM40395

E3L002062
Internal ID: BDB002062
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002062/BDB002062.sdf
Basic Properties
Compound ID
E3L002062
Internal ID
BDB002062
Molecular formula
C18H18N2O3
Molecular weight
310.353000
Exact mass
310.131742
XLogP
3.3950
TPSA
75.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PBZYAPZLINAHET-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
Aliases
BDBM40395 (preferred) N-[2-furanyl-(8-hydroxy-7-quinolinyl)methyl]-2-methylpropanamide (source_name) BDBM40395 (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:BDBM40395 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40395 Open - 10.7270/Q2BC3WZZ
PubChem CID2876959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002062/BDB002062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002062/BDB002062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002062/BDB002062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002062/BDB002062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002062/BDB002062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40395 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1