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2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

E3L002757
Internal ID: BDB002757
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002757/BDB002757.sdf
Basic Properties
Compound ID
E3L002757
Internal ID
BDB002757
Molecular formula
C8H10N2OS
Molecular weight
182.248000
Exact mass
182.051384
XLogP
0.9179
TPSA
69.1100
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CIYGFKXNRTYHLB-UHFFFAOYSA-N
SMILES
NC(=O)c1c(N)sc2c1CCC2
Aliases
BDBM45627 (preferred) 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide (source_name) BDBM45627 (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:BDBM45627 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45627 Open - 10.7270/Q21G0JQS
PubChem CID596881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(N)sc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002757/BDB002757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002757/BDB002757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002757/BDB002757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002757/BDB002757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002757/BDB002757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45627 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1