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BDBM45353

E3L002484
Internal ID: BDB002484
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002484/BDB002484.sdf
Basic Properties
Compound ID
E3L002484
Internal ID
BDB002484
Molecular formula
C21H25N3O4S2
Molecular weight
447.582000
Exact mass
447.128648
XLogP
3.8627
TPSA
81.5000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BENFIQSABZDVAW-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC
Aliases
BDBM45353 (preferred) Ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate (source_name) BDBM45353 (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:BDBM45353 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45353 Open - 10.7270/Q21G0JQS
PubChem CID2999624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002484/BDB002484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002484/BDB002484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002484/BDB002484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002484/BDB002484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002484/BDB002484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45353 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1