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BDBM43257

E3L002132
Internal ID: BDB002132
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002132/BDB002132.sdf
Basic Properties
Compound ID
E3L002132
Internal ID
BDB002132
Molecular formula
C22H20N2O3S
Molecular weight
392.480000
Exact mass
392.119463
XLogP
4.2406
TPSA
69.9700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DZQVVFKRTCZLEB-UHFFFAOYSA-N
SMILES
Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3O)C2)cc1
Aliases
BDBM43257 (preferred) 2-[2-(Benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenol (source_name) BDBM43257 (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:BDBM43257 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43257 Open - 10.7270/Q21G0JQS
PubChem CID16189591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3O)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002132/BDB002132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002132/BDB002132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002132/BDB002132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002132/BDB002132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002132/BDB002132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM43257 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1