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BDBM45354

E3L002485
Internal ID: BDB002485
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002485/BDB002485.sdf
Basic Properties
Compound ID
E3L002485
Internal ID
BDB002485
Molecular formula
C20H15F2N3O2S
Molecular weight
399.422000
Exact mass
399.085304
XLogP
4.5610
TPSA
60.9200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IMXRKKCDWWHDRP-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
Aliases
BDBM45354 (preferred) 3-(2,4-Difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one (source_name) BDBM45354 (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:BDBM45354 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45354 Open - 10.7270/Q21G0JQS
PubChem CID2371696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002485/BDB002485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002485/BDB002485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002485/BDB002485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002485/BDB002485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002485/BDB002485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45354 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1