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2-(2-thienyl)-1H-benzimidazole

E3L047724
Internal ID: BDB047724
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB047724/BDB047724.sdf
Basic Properties
Compound ID
E3L047724
Internal ID
BDB047724
Molecular formula
C11H8N2S
Molecular weight
200.266000
Exact mass
200.040819
XLogP
3.2914
TPSA
28.6800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XXCGVPNWMZKOER-UHFFFAOYSA-N
SMILES
c1csc(-c2nc3ccccc3[nH]2)c1
Aliases
BDBM50180723 (preferred) 2-(2-thienyl)-1H-benzimidazole (source_name) BDBM50180723 (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:BDBM50180723 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180723 Open - 10.7270/Q21G0JQS
PubChem CID506600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1csc(-c2nc3ccccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047724/BDB047724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047724/BDB047724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047724/BDB047724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047724/BDB047724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047724/BDB047724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50180723 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1