< Back to small molecule database

BDBM45287

E3L002418
Internal ID: BDB002418
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002418/BDB002418.sdf
Basic Properties
Compound ID
E3L002418
Internal ID
BDB002418
Molecular formula
C15H18N6OS2
Molecular weight
362.484000
Exact mass
362.098351
XLogP
3.0690
TPSA
96.4900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IWBIXXVPFAVKEO-UHFFFAOYSA-N
SMILES
Cc1sc(NC(=O)CSc2nnnn2C2CCCC2)c(C#N)c1C
Aliases
BDBM45287 (preferred) N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide (source_name) BDBM45287 (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:BDBM45287 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45287 Open - 10.7270/Q21G0JQS
PubChem CID644712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(NC(=O)CSc2nnnn2C2CCCC2)c(C#N)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002418/BDB002418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002418/BDB002418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002418/BDB002418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002418/BDB002418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002418/BDB002418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45287 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1