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BDBM32756

E3L001628
Internal ID: BDB001628
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001628/BDB001628.sdf
Basic Properties
Compound ID
E3L001628
Internal ID
BDB001628
Molecular formula
C14H10FN3O5S
Molecular weight
351.315000
Exact mass
351.032520
XLogP
1.6536
TPSA
117.4200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 12032.00000000 nM
1 activity record(s) imported
InChIKey
YHILZMQMDKTBFN-UHFFFAOYSA-N
SMILES
Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
Aliases
BDBM32756 (preferred) Furan-2-carboxylic acid 5-amino-1-(4-fluoro-benzenesulfonyl)-1H-pyrazol-3-yl ester (source_name) BDBM32756 (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:BDBM32756 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32756 Open - 10.7270/Q21G0JQS
PubChem CID647599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001628/BDB001628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001628/BDB001628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001628/BDB001628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001628/BDB001628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001628/BDB001628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32756 IC50 12032 nM Low DOI: 10.7270/Q21G0JQS 1