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BDBM186917

E3L007883
Internal ID: BDB007883
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007883/BDB007883.sdf
Basic Properties
Compound ID
E3L007883
Internal ID
BDB007883
Molecular formula
C23H20F3N5OS
Molecular weight
471.508000
Exact mass
471.134066
XLogP
4.4624
TPSA
85.8300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 8510.00000000 nM
1 activity record(s) imported
InChIKey
XKNWUHBAMSZYGY-UHFFFAOYSA-N
SMILES
NCc1ccc(CNC(=O)c2cn(Cc3csc(-c4ccccc4)n3)nc2C(F)(F)F)cc1
Aliases
BDBM186917 (preferred) US9670157, 83 1-(2-Phenyl-thiazol-4-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide (source_name) BDBM186917 (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:BDBM186917 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM186917 Open - 10.7270/Q2F769QG
PubChem CID90280225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(CNC(=O)c2cn(Cc3csc(-c4ccccc4)n3)nc2C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007883/BDB007883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007883/BDB007883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007883/BDB007883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007883/BDB007883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007883/BDB007883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM186917 IC50 >8510 nM Low DOI: 10.7270/Q2F769QG 1