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BDBM45441

E3L002572
Internal ID: BDB002572
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002572/BDB002572.sdf
Basic Properties
Compound ID
E3L002572
Internal ID
BDB002572
Molecular formula
C14H10BrN3O2
Molecular weight
332.157000
Exact mass
330.995639
XLogP
3.2975
TPSA
60.9200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 8618.00000000 nM
1 activity record(s) imported
InChIKey
KAQYAAQPJAQBKJ-UHFFFAOYSA-N
SMILES
Cc1onc(-c2ccccc2)c1C(=O)n1cc(Br)cn1
Aliases
BDBM45441 (preferred) 4-[(4-bromo-1H-pyrazol-1-yl)carbonyl]-5-methyl-3-phenylisoxazole (source_name) BDBM45441 (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:BDBM45441 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45441 Open - 10.7270/Q21G0JQS
PubChem CID753182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1onc(-c2ccccc2)c1C(=O)n1cc(Br)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002572/BDB002572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002572/BDB002572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002572/BDB002572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002572/BDB002572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002572/BDB002572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45441 IC50 8618 nM Low DOI: 10.7270/Q21G0JQS 1