< Back to small molecule database

BDBM32799

E3L001647
Internal ID: BDB001647
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001647/BDB001647.sdf
Basic Properties
Compound ID
E3L001647
Internal ID
BDB001647
Molecular formula
C13H8F8N2
Molecular weight
344.205000
Exact mass
344.055974
XLogP
4.7042
TPSA
28.6800
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZWSZMCHCLUELLC-UHFFFAOYSA-N
SMILES
FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
Aliases
BDBM32799 (preferred) 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole (source_name) BDBM32799 (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:BDBM32799 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32799 Open - 10.7270/Q21G0JQS
PubChem CID2249931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001647/BDB001647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001647/BDB001647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001647/BDB001647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001647/BDB001647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001647/BDB001647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32799 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1