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BDBM32975

E3L001694
Internal ID: BDB001694
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001694/BDB001694.sdf
Basic Properties
Compound ID
E3L001694
Internal ID
BDB001694
Molecular formula
C24H18ClN5O2S
Molecular weight
475.961000
Exact mass
475.086973
XLogP
4.8038
TPSA
82.8300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VHOQRDOZGRCZBD-UHFFFAOYSA-N
SMILES
O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Cl)cc1
Aliases
BDBM32975 (preferred) [3-(3-Benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-chlorophenyl)sulfonylazanide (source_name) BDBM32975 (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:BDBM32975 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32975 Open - 10.7270/Q21G0JQS
PubChem CID1390207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001694/BDB001694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001694/BDB001694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001694/BDB001694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001694/BDB001694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001694/BDB001694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32975 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1