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BDBM50621297

E3L063535
Internal ID: BDB063535
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063535/BDB063535.sdf
Basic Properties
Compound ID
E3L063535
Internal ID
BDB063535
Molecular formula
C25H29BFN3O3
Molecular weight
449.335000
Exact mass
449.228600
XLogP
4.4814
TPSA
65.3800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 400000.00000000 nM
2 activity record(s) imported
InChIKey
FOOYQBFAGIVGFV-UHFFFAOYSA-N
SMILES
Cc1ccc(C(NC(=O)c2cnn(Cc3ccccc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
Aliases
BDBM50621297 (preferred) 1-benzyl-N-[(2-fluoro-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazole-4-carboxamide (source_name) BDBM50621297 (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:BDBM50621297 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621297 Open - 10.1021/acsmedchemlett.3c00572 PMID: 38628785
PubChem CID172463994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(NC(=O)c2cnn(Cc3ccccc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063535/BDB063535.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063535/BDB063535.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063535/BDB063535.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063535/BDB063535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063535/BDB063535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621297 IC50 >400000 nM Low DOI: 10.1021/acsmedchemlett.3c00572
PMID: 38628785 		2 source records