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BDBM41387

E3L002096
Internal ID: BDB002096
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002096/BDB002096.sdf
Basic Properties
Compound ID
E3L002096
Internal ID
BDB002096
Molecular formula
C15H13N7OS
Molecular weight
339.384000
Exact mass
339.090229
XLogP
1.4463
TPSA
115.4100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1057.00000000 nM
1 activity record(s) imported
InChIKey
OKDRKIFSPRWEIF-UHFFFAOYSA-N
SMILES
Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1
Aliases
BDBM41387 (preferred) 5-Amino-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]pyrazole-4-carbonitrile (source_name) BDBM41387 (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:BDBM41387 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41387 Open - 10.7270/Q21G0JQS
PubChem CID2084089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002096/BDB002096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002096/BDB002096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002096/BDB002096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002096/BDB002096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002096/BDB002096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM41387 IC50 1057 nM Low DOI: 10.7270/Q21G0JQS 1