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BDBM45466

E3L002597
Internal ID: BDB002597
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002597/BDB002597.sdf
Basic Properties
Compound ID
E3L002597
Internal ID
BDB002597
Molecular formula
C19H16ClF3N4O3
Molecular weight
440.809000
Exact mass
440.086303
XLogP
4.5484
TPSA
77.7500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SOINLPPCOULWLA-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl
Aliases
BDBM45466 (preferred) N-(4-chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (source_name) BDBM45466 (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:BDBM45466 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45466 Open - 10.7270/Q21G0JQS
PubChem CID2981801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002597/BDB002597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002597/BDB002597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002597/BDB002597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002597/BDB002597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002597/BDB002597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45466 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1