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BDBM45667

E3L002797
Internal ID: BDB002797
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002797/BDB002797.sdf
Basic Properties
Compound ID
E3L002797
Internal ID
BDB002797
Molecular formula
C17H13BrF3N7
Molecular weight
452.238000
Exact mass
451.036790
XLogP
3.9438
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DIDCTDHQEYBHHD-UHFFFAOYSA-N
SMILES
Cc1nn(CCc2nnn[nH]2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12
Aliases
BDBM45667 (preferred) 6-(4-bromophenyl)-3-methyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine (source_name) BDBM45667 (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:BDBM45667 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45667 Open - 10.7270/Q21G0JQS
PubChem CID2100904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(CCc2nnn[nH]2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002797/BDB002797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002797/BDB002797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002797/BDB002797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002797/BDB002797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002797/BDB002797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45667 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1