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BDBM45615

E3L002745
Internal ID: BDB002745
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002745/BDB002745.sdf
Basic Properties
Compound ID
E3L002745
Internal ID
BDB002745
Molecular formula
C19H20ClFN4O3
Molecular weight
406.845000
Exact mass
406.120796
XLogP
3.8093
TPSA
82.1800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NZGMCNNTJNEOHA-UHFFFAOYSA-N
SMILES
CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)c1C
Aliases
BDBM45615 (preferred) 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide (source_name) BDBM45615 (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:BDBM45615 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45615 Open - 10.7270/Q21G0JQS
PubChem CID16190493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002745/BDB002745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002745/BDB002745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002745/BDB002745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002745/BDB002745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002745/BDB002745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45615 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1