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BDBM38893

E3L001977
Internal ID: BDB001977
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001977/BDB001977.sdf
Basic Properties
Compound ID
E3L001977
Internal ID
BDB001977
Molecular formula
C8H5F9N4OS
Molecular weight
376.204000
Exact mass
376.004036
XLogP
3.5617
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KOWJQOYLMHWFCV-UHFFFAOYSA-N
SMILES
CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
Aliases
BDBM38893 (preferred) 1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (source_name) BDBM38893 (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:BDBM38893 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38893 Open - 10.7270/Q21G0JQS
PubChem CID659661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001977/BDB001977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001977/BDB001977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001977/BDB001977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001977/BDB001977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001977/BDB001977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38893 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1